data_VV7 # _chem_comp.id VV7 _chem_comp.name DENDRON-D3 _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C69 H77 N20 O39" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-09-04 _chem_comp.pdbx_modified_date 2019-10-17 _chem_comp.pdbx_ambiguous_flag Y _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 1810.460 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VV7 _chem_comp.pdbx_model_coordinates_details missing _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code 4UW4 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal VV7 OAU O1 O 0 1 N N N -36.381 -24.138 66.613 ? ? ? OAU VV7 1 VV7 CAC C1 C 0 1 N N S -36.946 -25.206 67.403 ? ? ? CAC VV7 2 VV7 CAE C2 C 0 1 N N R -35.818 -26.105 67.951 ? ? ? CAE VV7 3 VV7 OAA O2 O 0 1 N N N -35.633 -27.212 67.029 ? ? ? OAA VV7 4 VV7 CBZ C3 C 0 1 N N R -36.094 -26.573 69.410 ? ? ? CBZ VV7 5 VV7 OAD O3 O 0 1 N N N -35.682 -25.557 70.364 ? ? ? OAD VV7 6 VV7 CDT C4 C 0 1 N N S -37.581 -26.907 69.618 ? ? ? CDT VV7 7 VV7 CAS C5 C 0 1 N N N -37.954 -28.169 68.821 ? ? ? CAS VV7 8 VV7 OED O4 O 0 1 N N N -39.135 -28.784 69.350 ? ? ? OED VV7 9 VV7 OAB O5 O 0 1 N N N -38.436 -25.756 69.267 ? ? ? OAB VV7 10 VV7 CAW C6 C 0 1 N N S -37.806 -24.650 68.523 ? ? ? CAW VV7 11 VV7 NAQ N1 N 0 1 Y N N -38.830 -23.720 67.995 ? ? ? NAQ VV7 12 VV7 CAT C7 C 0 1 Y N N -39.900 -24.063 67.281 ? ? ? CAT VV7 13 VV7 NEF N2 N 0 1 Y N N -38.816 -22.463 68.143 ? ? ? NEF VV7 14 VV7 NEE N3 N 0 1 Y N N -39.796 -21.938 67.595 ? ? ? NEE VV7 15 VV7 CBO C8 C 0 1 Y N N -40.504 -22.912 67.041 ? ? ? CBO VV7 16 VV7 CEV C9 C 0 1 N N N -41.800 -22.723 66.251 ? ? ? CEV VV7 17 VV7 OEU O6 O 0 1 N N N -42.845 -23.498 66.843 ? ? ? OEU VV7 18 VV7 CCK C10 C 0 1 N N N -43.001 -23.130 68.213 ? ? ? CCK VV7 19 VV7 CCR C11 C 0 1 N N N -44.491 -22.877 68.490 ? ? ? CCR VV7 20 VV7 CCS C12 C 0 1 N N N -45.311 -22.109 67.449 ? ? ? CCS VV7 21 VV7 OCT O7 O 0 1 N N N -46.309 -22.982 66.911 ? ? ? OCT VV7 22 VV7 CCU C13 C 0 1 N N N -46.855 -22.440 65.706 ? ? ? CCU VV7 23 VV7 CCW C14 C 0 1 Y N N -48.273 -21.917 65.949 ? ? ? CCW VV7 24 VV7 CCV C15 C 0 1 Y N N -48.681 -20.692 65.691 ? ? ? CCV VV7 25 VV7 NCX N4 N 0 1 Y N N -49.301 -22.600 66.441 ? ? ? NCX VV7 26 VV7 NDJ N5 N 0 1 Y N N -50.280 -21.828 66.484 ? ? ? NDJ VV7 27 VV7 NDK N6 N 0 1 Y N N -49.964 -20.699 66.046 ? ? ? NDK VV7 28 VV7 CEQ C16 C 0 1 N N R -50.779 -19.476 65.917 ? ? ? CEQ VV7 29 VV7 OEP O8 O 0 1 N N N -50.646 -18.706 67.120 ? ? ? OEP VV7 30 VV7 CEO C17 C 0 1 N N R -51.465 -17.518 67.012 ? ? ? CEO VV7 31 VV7 CEB C18 C 0 1 N N N -51.157 -16.656 68.235 ? ? ? CEB VV7 32 VV7 ODZ O9 O 0 1 N N N -49.738 -16.578 68.389 ? ? ? ODZ VV7 33 VV7 CEN C19 C 0 1 N N R -52.943 -17.904 67.017 ? ? ? CEN VV7 34 VV7 OEA O10 O 0 1 N N N -53.291 -18.487 68.282 ? ? ? OEA VV7 35 VV7 CEC C20 C 0 1 N N S -53.148 -18.900 66.080 ? ? ? CEC VV7 36 VV7 ODM O11 O 0 1 N N N -54.432 -19.187 65.736 ? ? ? ODM VV7 37 VV7 CEY C21 C 0 1 N N S -52.124 -19.717 65.617 ? ? ? CEY VV7 38 VV7 ODL O12 O 0 1 N N N -52.435 -20.715 64.744 ? ? ? ODL VV7 39 VV7 CDU C22 C 0 1 N N N -45.154 -23.250 69.824 ? ? ? CDU VV7 40 VV7 OAV O13 O 0 1 N N N -44.667 -24.537 70.218 ? ? ? OAV VV7 41 VV7 NEM N7 N 0 1 N N N -44.111 -21.531 69.040 ? ? ? NEM VV7 42 VV7 CEL C23 C 0 1 N N N -43.328 -21.284 70.144 ? ? ? CEL VV7 43 VV7 OEK O14 O 0 1 N N N -42.798 -22.105 70.905 ? ? ? OEK VV7 44 VV7 CCH C24 C 0 1 Y N N -43.114 -19.931 70.418 ? ? ? CCH VV7 45 VV7 CEJ C25 C 0 1 Y N N -43.108 -18.948 69.420 ? ? ? CEJ VV7 46 VV7 CCG C26 C 0 1 Y N N -42.875 -19.569 71.742 ? ? ? CCG VV7 47 VV7 CCI C27 C 0 1 Y N N -42.645 -18.241 72.079 ? ? ? CCI VV7 48 VV7 CAY C28 C 0 1 N N N -42.422 -17.892 73.412 ? ? ? CAY VV7 49 VV7 OCY O15 O 0 1 N N N -41.078 -17.427 73.590 ? ? ? OCY VV7 50 VV7 CCJ C29 C 0 1 Y N N -42.650 -17.267 71.084 ? ? ? CCJ VV7 51 VV7 CEG C30 C 0 1 Y N N -42.875 -17.608 69.751 ? ? ? CEG VV7 52 VV7 CBH C31 C 0 1 N N N -42.863 -16.587 68.790 ? ? ? CBH VV7 53 VV7 OBG O16 O 0 1 N N N -43.137 -15.435 69.138 ? ? ? OBG VV7 54 VV7 NEI N8 N 0 1 N N N -42.504 -16.966 67.531 ? ? ? NEI VV7 55 VV7 CBQ C32 C 0 1 N N S -42.441 -16.018 66.372 ? ? ? CBQ VV7 56 VV7 CDF C33 C 0 1 N N N -41.357 -14.947 66.564 ? ? ? CDF VV7 57 VV7 ODG O17 O 0 1 N N N -41.740 -14.040 67.594 ? ? ? ODG VV7 58 VV7 OAL O18 O 0 1 N N N -42.148 -16.772 65.157 ? ? ? OAL VV7 59 VV7 CAN C34 C 0 1 N N N -41.646 -16.048 64.005 ? ? ? CAN VV7 60 VV7 CDA C35 C 0 1 Y N N -40.324 -16.721 63.541 ? ? ? CDA VV7 61 VV7 CCZ C36 C 0 1 Y N N -39.130 -16.142 63.445 ? ? ? CCZ VV7 62 VV7 NAG N9 N 0 1 Y N N -40.201 -18.000 63.197 ? ? ? NAG VV7 63 VV7 NBS N10 N 0 1 Y N N -38.980 -18.203 62.901 ? ? ? NBS VV7 64 VV7 NAJ N11 N 0 1 Y N N -38.301 -17.112 63.041 ? ? ? NAJ VV7 65 VV7 C1 C37 C 0 1 N N R -36.823 -17.002 62.769 ? ? ? C1 VV7 66 VV7 O5 O19 O 0 1 N N N -36.563 -17.164 61.365 ? ? ? O5 VV7 67 VV7 C5 C38 C 0 1 N N R -35.167 -17.111 61.103 ? ? ? C5 VV7 68 VV7 C6 C39 C 0 1 N N N -35.004 -17.134 59.581 ? ? ? C6 VV7 69 VV7 O6 O20 O 0 1 N N N -35.566 -15.938 59.019 ? ? ? O6 VV7 70 VV7 C4 C40 C 0 1 N N R -34.533 -18.371 61.701 ? ? ? C4 VV7 71 VV7 O4 O21 O 0 1 N N N -35.104 -19.491 61.042 ? ? ? O4 VV7 72 VV7 C3 C41 C 0 1 N N S -34.906 -18.506 63.023 ? ? ? C3 VV7 73 VV7 O3 O22 O 0 1 N N N -34.212 -19.390 63.802 ? ? ? O3 VV7 74 VV7 C2 C42 C 0 1 N N S -36.061 -17.916 63.519 ? ? ? C2 VV7 75 VV7 O2 O23 O 0 1 N N N -36.396 -18.150 64.826 ? ? ? O2 VV7 76 VV7 CBA C43 C 0 1 N N N -43.826 -15.376 66.218 ? ? ? CBA VV7 77 VV7 OBL O24 O 0 1 N N N -44.759 -16.389 66.599 ? ? ? OBL VV7 78 VV7 CAX C44 C 0 1 N N N -46.098 -16.053 66.268 ? ? ? CAX VV7 79 VV7 CDN C45 C 0 1 Y N N -46.381 -16.515 64.846 ? ? ? CDN VV7 80 VV7 CBJ C46 C 0 1 Y N N -46.407 -15.731 63.788 ? ? ? CBJ VV7 81 VV7 NAZ N12 N 0 1 Y N N -46.641 -17.758 64.462 ? ? ? NAZ VV7 82 VV7 NBB N13 N 0 1 Y N N -46.817 -17.736 63.243 ? ? ? NBB VV7 83 VV7 NBM N14 N 0 1 Y N N -46.680 -16.564 62.792 ? ? ? NBM VV7 84 VV7 CBX C47 C 0 1 N N S -46.829 -16.108 61.413 ? ? ? CBX VV7 85 VV7 OBW O25 O 0 1 N N N -48.102 -15.432 61.426 ? ? ? OBW VV7 86 VV7 CBU C48 C 0 1 N N S -48.442 -14.933 60.134 ? ? ? CBU VV7 87 VV7 CAH C49 C 0 1 N N N -49.812 -14.265 60.253 ? ? ? CAH VV7 88 VV7 OAI O26 O 0 1 N N N -50.822 -15.125 59.718 ? ? ? OAI VV7 89 VV7 CBC C50 C 0 1 N N R -47.393 -13.918 59.687 ? ? ? CBC VV7 90 VV7 OBK O27 O 0 1 N N N -47.736 -13.393 58.396 ? ? ? OBK VV7 91 VV7 CDE C51 C 0 1 N N R -46.024 -14.580 59.643 ? ? ? CDE VV7 92 VV7 ODD O28 O 0 1 N N N -45.030 -13.606 59.293 ? ? ? ODD VV7 93 VV7 CDC C52 C 0 1 N N S -45.727 -15.136 61.024 ? ? ? CDC VV7 94 VV7 OBT O29 O 0 1 N N N -44.456 -15.804 61.029 ? ? ? OBT VV7 95 VV7 H1 H1 H 0 1 N N N -37.079 -23.588 66.278 ? ? ? H1 VV7 96 VV7 H2 H2 H 0 1 N N N -37.586 -25.827 66.759 ? ? ? H2 VV7 97 VV7 H3 H3 H 0 1 N N N -34.896 -25.505 67.968 ? ? ? H3 VV7 98 VV7 H4 H4 H 0 1 N N N -34.941 -27.779 67.349 ? ? ? H4 VV7 99 VV7 H5 H5 H 0 1 N N N -35.511 -27.489 69.585 ? ? ? H5 VV7 100 VV7 H6 H6 H 0 1 N N N -35.858 -25.861 71.247 ? ? ? H6 VV7 101 VV7 H7 H7 H 0 1 N N N -37.725 -27.133 70.685 ? ? ? H7 VV7 102 VV7 H8 H8 H 0 1 N N N -37.121 -28.886 68.874 ? ? ? H8 VV7 103 VV7 H9 H9 H 0 1 N N N -38.133 -27.891 67.772 ? ? ? H9 VV7 104 VV7 H10 H10 H 0 1 N N N -39.344 -29.559 68.842 ? ? ? H10 VV7 105 VV7 H11 H11 H 0 1 N N N -37.151 -24.094 69.210 ? ? ? H11 VV7 106 VV7 H12 H12 H 0 1 N N N -40.204 -25.052 66.970 ? ? ? H12 VV7 107 VV7 H13 H13 H 0 1 N N N -41.646 -23.051 65.212 ? ? ? H13 VV7 108 VV7 H14 H14 H 0 1 N N N -42.083 -21.660 66.262 ? ? ? H14 VV7 109 VV7 H15 H15 H 0 1 N N N -42.638 -23.943 68.858 ? ? ? H15 VV7 110 VV7 H16 H16 H 0 1 N N N -42.426 -22.215 68.418 ? ? ? H16 VV7 111 VV7 H17 H17 H 0 1 N N N -44.650 -21.761 66.641 ? ? ? H17 VV7 112 VV7 H18 H18 H 0 1 N N N -45.795 -21.244 67.925 ? ? ? H18 VV7 113 VV7 H19 H19 H 0 1 N N N -46.886 -23.226 64.937 ? ? ? H19 VV7 114 VV7 H20 H20 H 0 1 N N N -46.218 -21.613 65.360 ? ? ? H20 VV7 115 VV7 H21 H21 H 0 1 N N N -48.108 -19.872 65.285 ? ? ? H21 VV7 116 VV7 H22 H22 H 0 1 N N N -50.347 -18.886 65.095 ? ? ? H22 VV7 117 VV7 H23 H23 H 0 1 N N N -51.229 -16.960 66.094 ? ? ? H23 VV7 118 VV7 H24 H24 H 0 1 N N N -51.571 -15.647 68.091 ? ? ? H24 VV7 119 VV7 H25 H25 H 0 1 N N N -51.603 -17.111 69.132 ? ? ? H25 VV7 120 VV7 H26 H26 H 0 1 N N N -49.530 -16.044 69.147 ? ? ? H26 VV7 121 VV7 H27 H27 H 0 1 N N N -53.558 -17.016 66.810 ? ? ? H27 VV7 122 VV7 H28 H28 H 0 1 N N N -53.170 -17.845 68.971 ? ? ? H28 VV7 123 VV7 H29 H29 H 0 1 N N N -55.015 -18.545 66.124 ? ? ? H29 VV7 124 VV7 H30 H30 H 0 1 N N N -53.378 -20.761 64.638 ? ? ? H30 VV7 125 VV7 H31 H31 H 0 1 N N N -44.897 -22.503 70.590 ? ? ? H31 VV7 126 VV7 H32 H32 H 0 1 N N N -46.246 -23.287 69.700 ? ? ? H32 VV7 127 VV7 H34 H34 H 0 1 N N N -44.464 -20.732 68.553 ? ? ? H34 VV7 128 VV7 H35 H35 H 0 1 N N N -43.284 -19.225 68.391 ? ? ? H35 VV7 129 VV7 H36 H36 H 0 1 N N N -42.868 -20.326 72.512 ? ? ? H36 VV7 130 VV7 H37 H37 H 0 1 N N N -43.122 -17.094 73.700 ? ? ? H37 VV7 131 VV7 H38 H38 H 0 1 N N N -42.588 -18.773 74.050 ? ? ? H38 VV7 132 VV7 H39 H39 H 0 1 N N N -40.941 -17.194 74.501 ? ? ? H39 VV7 133 VV7 H40 H40 H 0 1 N N N -42.477 -16.234 71.348 ? ? ? H40 VV7 134 VV7 H41 H41 H 0 1 N N N -42.271 -17.925 67.373 ? ? ? H41 VV7 135 VV7 H42 H42 H 0 1 N N N -40.410 -15.434 66.842 ? ? ? H42 VV7 136 VV7 H43 H43 H 0 1 N N N -41.223 -14.393 65.623 ? ? ? H43 VV7 137 VV7 H45 H45 H 0 1 N N N -41.453 -15.000 64.280 ? ? ? H45 VV7 138 VV7 H46 H46 H 0 1 N N N -42.386 -16.084 63.192 ? ? ? H46 VV7 139 VV7 H47 H47 H 0 1 N N N -38.883 -15.111 63.649 ? ? ? H47 VV7 140 VV7 H48 H48 H 0 1 N N N -36.518 -15.984 63.053 ? ? ? H48 VV7 141 VV7 H49 H49 H 0 1 N N N -34.701 -16.209 61.526 ? ? ? H49 VV7 142 VV7 H50 H50 H 0 1 N N N -35.525 -18.011 59.170 ? ? ? H50 VV7 143 VV7 H51 H51 H 0 1 N N N -33.935 -17.190 59.328 ? ? ? H51 VV7 144 VV7 H52 H52 H 0 1 N N N -35.464 -15.953 58.075 ? ? ? H52 VV7 145 VV7 H53 H53 H 0 1 N N N -33.441 -18.339 61.576 ? ? ? H53 VV7 146 VV7 H54 H54 H 0 1 N N N -34.729 -20.290 61.393 ? ? ? H54 VV7 147 VV7 H55 H55 H 0 1 N N N -34.569 -19.385 64.682 ? ? ? H55 VV7 148 VV7 H56 H56 H 0 1 N N N -35.796 -18.785 65.198 ? ? ? H56 VV7 149 VV7 H57 H57 H 0 1 N N N -43.919 -14.500 66.876 ? ? ? H57 VV7 150 VV7 H58 H58 H 0 1 N N N -43.995 -15.070 65.175 ? ? ? H58 VV7 151 VV7 H59 H59 H 0 1 N N N -46.234 -14.964 66.337 ? ? ? H59 VV7 152 VV7 H60 H60 H 0 1 N N N -46.788 -16.553 66.964 ? ? ? H60 VV7 153 VV7 H61 H61 H 0 1 N N N -46.245 -14.664 63.742 ? ? ? H61 VV7 154 VV7 H62 H62 H 0 1 N N N -46.840 -16.961 60.718 ? ? ? H62 VV7 155 VV7 H63 H63 H 0 1 N N N -48.496 -15.751 59.400 ? ? ? H63 VV7 156 VV7 H64 H64 H 0 1 N N N -49.806 -13.318 59.693 ? ? ? H64 VV7 157 VV7 H65 H65 H 0 1 N N N -50.029 -14.063 61.312 ? ? ? H65 VV7 158 VV7 H66 H66 H 0 1 N N N -51.670 -14.704 59.795 ? ? ? H66 VV7 159 VV7 H67 H67 H 0 1 N N N -47.363 -13.101 60.423 ? ? ? H67 VV7 160 VV7 H68 H68 H 0 1 N N N -48.592 -12.983 58.438 ? ? ? H68 VV7 161 VV7 H69 H69 H 0 1 N N N -46.038 -15.401 58.912 ? ? ? H69 VV7 162 VV7 H70 H70 H 0 1 N N N -44.176 -14.020 59.266 ? ? ? H70 VV7 163 VV7 H71 H71 H 0 1 N N N -45.717 -14.306 61.745 ? ? ? H71 VV7 164 VV7 H72 H72 H 0 1 N N N -44.282 -16.147 61.897 ? ? ? H72 VV7 165 VV7 C7 C53 C 0 1 N N N ? ? ? ? ? ? C7 VV7 166 VV7 C8 C54 C 0 1 Y N N ? ? ? ? ? ? C8 VV7 167 VV7 C9 C55 C 0 1 Y N N ? ? ? ? ? ? C9 VV7 168 VV7 N3 N15 N 0 1 Y N N ? ? ? ? ? ? N3 VV7 169 VV7 N2 N16 N 0 1 Y N N ? ? ? ? ? ? N2 VV7 170 VV7 N1 N17 N 0 1 Y N N ? ? ? ? ? ? N1 VV7 171 VV7 C10 C56 C 0 1 N N N ? ? ? ? ? ? C10 VV7 172 VV7 C11 C57 C 0 1 N N N ? ? ? ? ? ? C11 VV7 173 VV7 C12 C58 C 0 1 N N N ? ? ? ? ? ? C12 VV7 174 VV7 C13 C59 C 0 1 N N N ? ? ? ? ? ? C13 VV7 175 VV7 C14 C60 C 0 1 N N N ? ? ? ? ? ? C14 VV7 176 VV7 O1 O30 O 0 1 N N N ? ? ? ? ? ? O1 VV7 177 VV7 O7 O31 O 0 1 N N N ? ? ? ? ? ? O7 VV7 178 VV7 O8 O32 O 0 1 N N N ? ? ? ? ? ? O8 VV7 179 VV7 O9 O33 O 0 1 N N N ? ? ? ? ? ? O9 VV7 180 VV7 C18 C61 C 0 1 N N N ? ? ? ? ? ? C18 VV7 181 VV7 O10 O34 O 0 1 N N N ? ? ? ? ? ? O10 VV7 182 VV7 H44 H44 H 0 1 N N N ? ? ? ? ? ? H44 VV7 183 VV7 H73 H73 H 0 1 N N N ? ? ? ? ? ? H73 VV7 184 VV7 H74 H74 H 0 1 N N N ? ? ? ? ? ? H74 VV7 185 VV7 C15 C62 C 0 1 Y N N ? ? ? ? ? ? C15 VV7 186 VV7 N4 N18 N 0 1 Y N N ? ? ? ? ? ? N4 VV7 187 VV7 N5 N19 N 0 1 Y N N ? ? ? ? ? ? N5 VV7 188 VV7 N6 N20 N 0 1 Y N N ? ? ? ? ? ? N6 VV7 189 VV7 C20 C63 C 0 1 Y N N ? ? ? ? ? ? C20 VV7 190 VV7 C21 C64 C 0 1 N N N ? ? ? ? ? ? C21 VV7 191 VV7 C22 C65 C 0 1 N N N ? ? ? ? ? ? C22 VV7 192 VV7 C23 C66 C 0 1 N N N ? ? ? ? ? ? C23 VV7 193 VV7 C24 C67 C 0 1 N N N ? ? ? ? ? ? C24 VV7 194 VV7 C25 C68 C 0 1 N N N ? ? ? ? ? ? C25 VV7 195 VV7 O11 O35 O 0 1 N N N ? ? ? ? ? ? O11 VV7 196 VV7 O12 O36 O 0 1 N N N ? ? ? ? ? ? O12 VV7 197 VV7 O13 O37 O 0 1 N N N ? ? ? ? ? ? O13 VV7 198 VV7 O15 O38 O 0 1 N N N ? ? ? ? ? ? O15 VV7 199 VV7 C16 C69 C 0 1 N N N ? ? ? ? ? ? C16 VV7 200 VV7 O14 O39 O 0 1 N N N ? ? ? ? ? ? O14 VV7 201 VV7 H33 H33 H 0 1 N N N -53.030 -18.199 65.241 ? ? ? H33 VV7 202 VV7 H75 H75 H 0 1 N N N -52.229 -20.393 66.479 ? ? ? H75 VV7 203 VV7 H76 H76 H 0 1 N N N -34.279 -17.659 63.338 ? ? ? H76 VV7 204 VV7 H77 H77 H 0 1 N N N -36.678 -18.760 63.176 ? ? ? H77 VV7 205 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal VV7 OBK CBC SING N N 1 VV7 O6 C6 SING N N 2 VV7 ODD CDE SING N N 3 VV7 C6 C5 SING N N 4 VV7 CDE CBC SING N N 5 VV7 CDE CDC SING N N 6 VV7 CBC CBU SING N N 7 VV7 OAI CAH SING N N 8 VV7 CBU CAH SING N N 9 VV7 CBU OBW SING N N 10 VV7 CDC OBT SING N N 11 VV7 CDC CBX SING N N 12 VV7 O4 C4 SING N N 13 VV7 C5 O5 SING N N 14 VV7 C5 C4 SING N N 15 VV7 O5 C1 SING N N 16 VV7 CBX OBW SING N N 17 VV7 CBX NBM SING N N 18 VV7 C4 C3 SING N N 19 VV7 C1 NAJ SING N N 20 VV7 C1 C2 SING N N 21 VV7 NBM NBB SING Y N 22 VV7 NBM CBJ SING Y N 23 VV7 NBS NAJ SING Y N 24 VV7 NBS NAG DOUB Y N 25 VV7 C3 C2 SING N N 26 VV7 C3 O3 SING N N 27 VV7 NAJ CCZ SING Y N 28 VV7 NAG CDA SING Y N 29 VV7 NBB NAZ DOUB Y N 30 VV7 CCZ CDA DOUB Y N 31 VV7 C2 O2 SING N N 32 VV7 CDA CAN SING N N 33 VV7 CBJ CDN DOUB Y N 34 VV7 CAN OAL SING N N 35 VV7 NAZ CDN SING Y N 36 VV7 ODL CEY SING N N 37 VV7 CDN CAX SING N N 38 VV7 OAL CBQ SING N N 39 VV7 CEY CEQ SING N N 40 VV7 CEY CEC SING N N 41 VV7 CCV CCW DOUB Y N 42 VV7 CCV NDK SING Y N 43 VV7 CCU CCW SING N N 44 VV7 CCU OCT SING N N 45 VV7 ODM CEC SING N N 46 VV7 CEQ NDK SING N N 47 VV7 CEQ OEP SING N N 48 VV7 CCW NCX SING Y N 49 VV7 NDK NDJ SING Y N 50 VV7 CEC CEN SING N N 51 VV7 CBA CBQ SING N N 52 VV7 CBA OBL SING N N 53 VV7 CEV OEU SING N N 54 VV7 CEV CBO SING N N 55 VV7 CAX OBL SING N N 56 VV7 CBQ CDF SING N N 57 VV7 CBQ NEI SING N N 58 VV7 NCX NDJ DOUB Y N 59 VV7 CDF ODG SING N N 60 VV7 OAU CAC SING N N 61 VV7 OEU CCK SING N N 62 VV7 OCT CCS SING N N 63 VV7 CEO CEN SING N N 64 VV7 CEO OEP SING N N 65 VV7 CEO CEB SING N N 66 VV7 CEN OEA SING N N 67 VV7 OAA CAE SING N N 68 VV7 CBO CAT DOUB Y N 69 VV7 CBO NEE SING Y N 70 VV7 CAT NAQ SING Y N 71 VV7 CAC CAE SING N N 72 VV7 CAC CAW SING N N 73 VV7 CCS CCR SING N N 74 VV7 NEI CBH SING N N 75 VV7 NEE NEF DOUB Y N 76 VV7 CAE CBZ SING N N 77 VV7 NAQ NEF SING Y N 78 VV7 NAQ CAW SING N N 79 VV7 CCK CCR SING N N 80 VV7 CEB ODZ SING N N 81 VV7 CCR NEM SING N N 82 VV7 CCR CDU SING N N 83 VV7 CAW OAB SING N N 84 VV7 CBH OBG DOUB N N 85 VV7 CBH CEG SING N N 86 VV7 CAS OED SING N N 87 VV7 CAS CDT SING N N 88 VV7 NEM CEL SING N N 89 VV7 OAB CDT SING N N 90 VV7 CBZ CDT SING N N 91 VV7 CBZ OAD SING N N 92 VV7 CEJ CEG DOUB Y N 93 VV7 CEJ CCH SING Y N 94 VV7 CEG CCJ SING Y N 95 VV7 CDU OAV SING N N 96 VV7 CEL CCH SING N N 97 VV7 CEL OEK DOUB N N 98 VV7 CCH CCG DOUB Y N 99 VV7 CCJ CCI DOUB Y N 100 VV7 CCG CCI SING Y N 101 VV7 CCI CAY SING N N 102 VV7 CAY OCY SING N N 103 VV7 OAU H1 SING N N 104 VV7 CAC H2 SING N N 105 VV7 CAE H3 SING N N 106 VV7 OAA H4 SING N N 107 VV7 CBZ H5 SING N N 108 VV7 OAD H6 SING N N 109 VV7 CDT H7 SING N N 110 VV7 CAS H8 SING N N 111 VV7 CAS H9 SING N N 112 VV7 OED H10 SING N N 113 VV7 CAW H11 SING N N 114 VV7 CAT H12 SING N N 115 VV7 CEV H13 SING N N 116 VV7 CEV H14 SING N N 117 VV7 CCK H15 SING N N 118 VV7 CCK H16 SING N N 119 VV7 CCS H17 SING N N 120 VV7 CCS H18 SING N N 121 VV7 CCU H19 SING N N 122 VV7 CCU H20 SING N N 123 VV7 CCV H21 SING N N 124 VV7 CEQ H22 SING N N 125 VV7 CEO H23 SING N N 126 VV7 CEB H24 SING N N 127 VV7 CEB H25 SING N N 128 VV7 ODZ H26 SING N N 129 VV7 CEN H27 SING N N 130 VV7 OEA H28 SING N N 131 VV7 ODM H29 SING N N 132 VV7 ODL H30 SING N N 133 VV7 CDU H31 SING N N 134 VV7 CDU H32 SING N N 135 VV7 NEM H34 SING N N 136 VV7 CEJ H35 SING N N 137 VV7 CCG H36 SING N N 138 VV7 CAY H37 SING N N 139 VV7 CAY H38 SING N N 140 VV7 OCY H39 SING N N 141 VV7 CCJ H40 SING N N 142 VV7 NEI H41 SING N N 143 VV7 CDF H42 SING N N 144 VV7 CDF H43 SING N N 145 VV7 CAN H45 SING N N 146 VV7 CAN H46 SING N N 147 VV7 CCZ H47 SING N N 148 VV7 C1 H48 SING N N 149 VV7 C5 H49 SING N N 150 VV7 C6 H50 SING N N 151 VV7 C6 H51 SING N N 152 VV7 O6 H52 SING N N 153 VV7 C4 H53 SING N N 154 VV7 O4 H54 SING N N 155 VV7 O3 H55 SING N N 156 VV7 O2 H56 SING N N 157 VV7 CBA H57 SING N N 158 VV7 CBA H58 SING N N 159 VV7 CAX H59 SING N N 160 VV7 CAX H60 SING N N 161 VV7 CBJ H61 SING N N 162 VV7 CBX H62 SING N N 163 VV7 CBU H63 SING N N 164 VV7 CAH H64 SING N N 165 VV7 CAH H65 SING N N 166 VV7 OAI H66 SING N N 167 VV7 CBC H67 SING N N 168 VV7 OBK H68 SING N N 169 VV7 CDE H69 SING N N 170 VV7 ODD H70 SING N N 171 VV7 CDC H71 SING N N 172 VV7 OBT H72 SING N N 173 VV7 ODG C7 SING N N 174 VV7 C7 C8 SING N N 175 VV7 C8 C9 DOUB Y N 176 VV7 C9 N3 SING Y N 177 VV7 N3 N2 SING Y N 178 VV7 N2 N1 DOUB Y N 179 VV7 N1 C8 SING Y N 180 VV7 N3 C10 SING N N 181 VV7 C10 C11 SING N N 182 VV7 C11 C12 SING N N 183 VV7 C12 C13 SING N N 184 VV7 C13 C14 SING N N 185 VV7 C14 O1 SING N N 186 VV7 O1 C10 SING N N 187 VV7 C11 O7 SING N N 188 VV7 C12 O8 SING N N 189 VV7 C13 O9 SING N N 190 VV7 C14 C18 SING N N 191 VV7 C18 O10 SING N N 192 VV7 C7 H44 SING N N 193 VV7 C7 H73 SING N N 194 VV7 C9 H74 SING N N 195 VV7 OAV C15 SING N N 196 VV7 C15 N4 SING Y N 197 VV7 N4 N5 DOUB Y N 198 VV7 N5 N6 SING Y N 199 VV7 N6 C20 SING Y N 200 VV7 C20 C15 DOUB Y N 201 VV7 N6 C21 SING N N 202 VV7 C21 C22 SING N N 203 VV7 C22 C23 SING N N 204 VV7 C23 C24 SING N N 205 VV7 C24 C25 SING N N 206 VV7 C25 O11 SING N N 207 VV7 O11 C21 SING N N 208 VV7 C22 O12 SING N N 209 VV7 C23 O13 SING N N 210 VV7 C24 O15 SING N N 211 VV7 C25 C16 SING N N 212 VV7 C16 O14 SING N N 213 VV7 CEC H33 SING N N 214 VV7 CEY H75 SING N N 215 VV7 C3 H76 SING N N 216 VV7 C2 H77 SING N N 217 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor VV7 InChI InChI 1.03 "InChI=1S/C69H100N20O39/c90-10-27-1-28(60(115)70-68(24-121-41-9-89(83-77-41)67-59(114)53(108)47(102)40(16-96)128-67,22-117-17-30-4-84(78-72-30)62-54(109)48(103)42(97)35(11-91)123-62)23-118-18-31-5-85(79-73-31)63-55(110)49(104)43(98)36(12-92)124-63)3-29(2-27)61(116)71-69(122-21-34-8-88(82-76-34)66-58(113)52(107)46(101)39(15-95)127-66,25-119-19-32-6-86(80-74-32)64-56(111)50(105)44(99)37(13-93)125-64)26-120-20-33-7-87(81-75-33)65-57(112)51(106)45(100)38(14-94)126-65/h1-9,35-40,42-59,62-67,90-114H,10-26H2,(H,70,115)(H,71,116)/t35-,36+,37-,38?,39+,40?,42-,43-,44-,45?,46-,47?,48+,49?,50+,51?,52?,53?,54-,55?,56-,57?,58?,59?,62-,63+,64-,65?,66+,67?,68+,69+/m0/s1" VV7 InChIKey InChI 1.03 UIPCUAWHWTZJAS-NIRXFCQJSA-N VV7 SMILES_CANONICAL CACTVS 3.385 "[O][C][C]1O[C]([C]([O])[C]([O])[C]1[O])n2cc(OC[C@@](COCc3cn(nn3)[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)(COCc5cn(nn5)[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@@H]6O)NC(=O)c7cc(CO)cc(c7)C(=O)N[C@](COCc8cn(nn8)[C]9O[C]([C][O])[C]([O])[C]([O])[C]9[O])(COCc%10cn(nn%10)[C@H]%11O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]%11O)OCc%12cn(nn%12)[C@@H]%13O[C@H](CO)[C@H](O)[C@H](O)[C@@H]%13O)nn2" VV7 SMILES CACTVS 3.385 "[O][C][C]1O[C]([C]([O])[C]([O])[C]1[O])n2cc(OC[C](COCc3cn(nn3)[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)(COCc5cn(nn5)[CH]6O[CH](CO)[CH](O)[CH](O)[CH]6O)NC(=O)c7cc(CO)cc(c7)C(=O)N[C](COCc8cn(nn8)[C]9O[C]([C][O])[C]([O])[C]([O])[C]9[O])(COCc%10cn(nn%10)[CH]%11O[CH](CO)[CH](O)[CH](O)[CH]%11O)OCc%12cn(nn%12)[CH]%13O[CH](CO)[CH](O)[CH](O)[CH]%13O)nn2" VV7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(cc(cc1C(=O)N[C@@](COCc2cn(nn2)[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)(COCc4cn(nn4)[C]5[C]([C]([C]([C](O5)[C][O])[O])[O])[O])OCc6cn(nn6)[C@H]7C(C(C([C@H](O7)CO)O)O)O)C(=O)NC(COCc8cn(nn8)[C@@H]9[C@H]([C@@H]([C@H]([C@@H](O9)CO)O)O)O)(COCc1cn(nn1)[C@H]1C(C([C@H]([C@H](O1)CO)O)O)O)COc1[c]n(nn1)[C]1[C]([C]([C]([C](O1)[C][O])[O])[O])[O])CO" VV7 SMILES "OpenEye OEToolkits" 2.0.7 "c1c(cc(cc1C(=O)NC(COCc2cn(nn2)C3C(C(C(C(O3)CO)O)O)O)(COCc4cn(nn4)C5C(C(C(C(O5)CO)O)O)O)COc6[c]n(nn6)[C]7[C]([C]([C]([C](O7)[C][O])[O])[O])[O])C(=O)NC(COCc8cn(nn8)C9C(C(C(C(O9)CO)O)O)O)(COCc1cn(nn1)[C]1[C]([C]([C]([C](O1)[C][O])[O])[O])[O])OCc1cn(nn1)C1C(C(C(C(O1)CO)O)O)O)CO" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site VV7 "Create component" 2014-09-04 EBI VV7 "Initial release" 2014-11-12 RCSB VV7 "Other modification" 2019-10-17 PDBE ##