data_DV0 # _chem_comp.id DV0 _chem_comp.name "1-[(5~{R},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-5-methyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H52 N10 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-09-03 _chem_comp.pdbx_modified_date 2020-06-12 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 644.809 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DV0 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6KK6 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 DV0 C10 C1 C 0 1 N N R 6.565 -13.006 5.465 2.413 3.902 0.521 C10 DV0 1 DV0 C15 C2 C 0 1 N N N 5.624 -13.605 6.571 1.485 5.055 0.135 C15 DV0 2 DV0 C17 C3 C 0 1 N N N 3.417 -14.715 7.007 -0.759 4.032 -0.266 C17 DV0 3 DV0 C20 C4 C 0 1 N N N 1.799 -14.829 4.049 -3.036 1.803 0.106 C20 DV0 4 DV0 C22 C5 C 0 1 N N S 1.060 -13.796 3.244 -3.762 0.664 -0.562 C22 DV0 5 DV0 C24 C6 C 0 1 N N N -0.114 -13.452 1.005 -6.010 -0.253 -1.153 C24 DV0 6 DV0 C26 C7 C 0 1 N N N -1.920 -11.846 0.441 -8.257 -1.171 -1.745 C26 DV0 7 DV0 C01 C8 C 0 1 Y N N 10.203 -11.234 1.063 5.096 -4.269 0.148 C01 DV0 8 DV0 C02 C9 C 0 1 Y N N 9.586 -12.478 1.243 4.562 -3.126 -0.416 C02 DV0 9 DV0 C03 C10 C 0 1 N N N 10.399 -13.704 1.641 5.364 -1.850 -0.438 C03 DV0 10 DV0 C05 C11 C 0 1 N N N 9.388 -15.569 2.972 4.703 0.463 -0.426 C05 DV0 11 DV0 C06 C12 C 0 1 N N R 8.853 -15.977 4.342 3.908 1.625 0.113 C06 DV0 12 DV0 C07 C13 C 0 1 N N N 9.909 -16.609 5.224 4.044 1.676 1.636 C07 DV0 13 DV0 C09 C14 C 0 1 N N N 7.157 -14.162 4.632 3.691 3.999 -0.271 C09 DV0 14 DV0 C12 C15 C 0 1 N N N 8.407 -11.336 5.507 1.371 2.329 -1.057 C12 DV0 15 DV0 C16 C16 C 0 1 N N N 4.445 -14.370 5.882 0.097 4.815 0.732 C16 DV0 16 DV0 C18 C17 C 0 1 N N N 2.268 -15.548 6.411 -2.224 4.076 0.172 C18 DV0 17 DV0 C23 C18 C 0 1 N N N 0.451 -14.453 2.011 -5.271 0.834 -0.371 C23 DV0 18 DV0 C25 C19 C 0 1 N N N -1.431 -12.824 1.501 -7.518 -0.083 -0.962 C25 DV0 19 DV0 C29 C20 C 0 1 N N N 1.925 -11.468 3.221 -2.428 -1.337 -0.677 C29 DV0 20 DV0 C31 C21 C 0 1 N N S 2.896 -10.469 2.615 -1.915 -2.635 -0.108 C31 DV0 21 DV0 C32 C22 C 0 1 N N N 1.952 -9.531 1.777 -1.172 -2.362 1.201 C32 DV0 22 DV0 C33 C23 C 0 1 N N N 2.724 -8.350 1.240 -2.080 -1.576 2.149 C33 DV0 23 DV0 C34 C24 C 0 1 N N N 1.669 -7.441 0.524 -1.399 -1.438 3.512 C34 DV0 24 DV0 C35 C25 C 0 1 N N N 2.370 -6.269 -0.142 -2.307 -0.652 4.459 C35 DV0 25 DV0 C38 C26 C 0 1 N N N 5.135 -11.285 1.806 0.198 -3.699 -0.596 C38 DV0 26 DV0 C40 C27 C 0 1 N N N 5.959 -11.729 0.593 1.173 -4.353 -1.540 C40 DV0 27 DV0 C41 C28 C 0 1 Y N N 7.462 -11.484 0.753 2.556 -4.323 -0.943 C41 DV0 28 DV0 C42 C29 C 0 1 Y N N 8.205 -12.584 1.100 3.291 -3.153 -0.962 C42 DV0 29 DV0 C43 C30 C 0 1 Y N N 8.070 -10.233 0.514 3.091 -5.466 -0.378 C43 DV0 30 DV0 C44 C31 C 0 1 Y N N 9.452 -10.128 0.640 4.361 -5.439 0.167 C44 DV0 31 DV0 N04 N1 N 0 1 N N N 9.886 -14.261 2.920 4.544 -0.766 0.149 N04 DV0 32 DV0 N08 N2 N 0 1 N N N 8.304 -14.805 5.121 4.431 2.874 -0.474 N08 DV0 33 DV0 N11 N3 N 0 1 N N N 7.604 -12.272 6.178 1.754 2.626 0.229 N11 DV0 34 DV0 N13 N4 N 0 1 N N N 8.254 -11.049 4.267 1.686 3.133 -2.033 N13 DV0 35 DV0 N14 N5 N 0 1 N N N 9.406 -10.748 6.369 0.657 1.183 -1.314 N14 DV0 36 DV0 N19 N6 N 0 1 N N N 1.588 -14.643 5.430 -2.963 3.006 -0.528 N19 DV0 37 DV0 N27 N7 N 0 1 N N N -3.253 -11.336 0.751 -9.706 -1.007 -1.561 N27 DV0 38 DV0 N28 N8 N 0 1 N N N 2.021 -12.794 2.821 -3.318 -0.605 0.058 N28 DV0 39 DV0 N36 N9 N 0 1 N N N 1.370 -5.489 -0.860 -1.653 -0.521 5.768 N36 DV0 40 DV0 N37 N10 N 0 1 N N N 3.759 -11.035 1.542 -0.994 -3.254 -1.081 N37 DV0 41 DV0 O21 O1 O 0 1 N N N 2.489 -15.751 3.639 -2.522 1.650 1.194 O21 DV0 42 DV0 O30 O2 O 0 1 N N N 1.090 -11.129 4.034 -2.058 -0.949 -1.765 O30 DV0 43 DV0 O39 O3 O 0 1 N N N 5.640 -11.097 2.840 0.470 -3.571 0.579 O39 DV0 44 DV0 O45 O4 O 0 1 N N N 6.636 -14.480 3.571 4.056 5.064 -0.721 O45 DV0 45 DV0 O46 O5 O 0 1 N N N 9.401 -16.338 2.032 5.469 0.617 -1.354 O46 DV0 46 DV0 H1 H1 H 0 1 N N N 5.985 -12.336 4.814 2.640 3.959 1.586 H1 DV0 47 DV0 H2 H2 H 0 1 N N N 6.195 -14.301 7.203 1.889 5.991 0.521 H2 DV0 48 DV0 H3 H3 H 0 1 N N N 5.222 -12.791 7.192 1.408 5.113 -0.950 H3 DV0 49 DV0 H4 H4 H 0 1 N N N 3.918 -15.293 7.797 -0.662 4.478 -1.256 H4 DV0 50 DV0 H5 H5 H 0 1 N N N 3.013 -13.785 7.433 -0.421 2.996 -0.300 H5 DV0 51 DV0 H6 H6 H 0 1 N N N 0.265 -13.341 3.854 -3.527 0.653 -1.626 H6 DV0 52 DV0 H7 H7 H 0 1 N N N -0.303 -13.971 0.054 -5.766 -0.168 -2.212 H7 DV0 53 DV0 H8 H8 H 0 1 N N N 0.624 -12.652 0.846 -5.706 -1.234 -0.788 H8 DV0 54 DV0 H9 H9 H 0 1 N N N -1.952 -12.360 -0.531 -8.014 -1.085 -2.804 H9 DV0 55 DV0 H10 H10 H 0 1 N N N -1.219 -11.000 0.385 -7.953 -2.151 -1.380 H10 DV0 56 DV0 H11 H11 H 0 1 N N N 11.261 -11.126 1.251 6.088 -4.248 0.574 H11 DV0 57 DV0 H12 H12 H 0 1 N N N 10.317 -14.467 0.853 6.273 -1.980 0.149 H12 DV0 58 DV0 H13 H13 H 0 1 N N N 11.454 -13.417 1.766 5.622 -1.598 -1.466 H13 DV0 59 DV0 H14 H14 H 0 1 N N N 8.043 -16.706 4.193 2.859 1.506 -0.158 H14 DV0 60 DV0 H15 H15 H 0 1 N N N 9.464 -16.880 6.193 5.079 1.893 1.901 H15 DV0 61 DV0 H16 H16 H 0 1 N N N 10.302 -17.513 4.735 3.396 2.458 2.032 H16 DV0 62 DV0 H17 H17 H 0 1 N N N 10.729 -15.893 5.384 3.754 0.715 2.059 H17 DV0 63 DV0 H18 H18 H 0 1 N N N 3.973 -13.733 5.120 0.192 4.243 1.655 H18 DV0 64 DV0 H19 H19 H 0 1 N N N 4.815 -15.292 5.411 -0.378 5.772 0.945 H19 DV0 65 DV0 H20 H20 H 0 1 N N N 1.567 -15.856 7.200 -2.288 3.920 1.249 H20 DV0 66 DV0 H21 H21 H 0 1 N N N 2.663 -16.440 5.902 -2.653 5.045 -0.083 H21 DV0 67 DV0 H22 H22 H 0 1 N N N -0.363 -15.117 2.336 -5.515 0.748 0.688 H22 DV0 68 DV0 H23 H23 H 0 1 N N N 1.231 -15.047 1.511 -5.575 1.815 -0.736 H23 DV0 69 DV0 H24 H24 H 0 1 N N N -1.256 -12.291 2.447 -7.762 -0.169 0.097 H24 DV0 70 DV0 H25 H25 H 0 1 N N N -2.183 -13.611 1.657 -7.823 0.898 -1.327 H25 DV0 71 DV0 H26 H26 H 0 1 N N N 3.460 -9.910 3.376 -2.752 -3.307 0.081 H26 DV0 72 DV0 H27 H27 H 0 1 N N N 1.137 -9.169 2.421 -0.894 -3.308 1.666 H27 DV0 73 DV0 H28 H28 H 0 1 N N N 1.529 -10.100 0.936 -0.273 -1.781 0.995 H28 DV0 74 DV0 H29 H29 H 0 1 N N N 3.489 -8.686 0.524 -2.267 -0.585 1.735 H29 DV0 75 DV0 H30 H30 H 0 1 N N N 3.207 -7.802 2.062 -3.026 -2.105 2.267 H30 DV0 76 DV0 H31 H31 H 0 1 N N N 0.949 -7.063 1.265 -1.212 -2.429 3.926 H31 DV0 77 DV0 H32 H32 H 0 1 N N N 1.137 -8.029 -0.238 -0.453 -0.910 3.393 H32 DV0 78 DV0 H33 H33 H 0 1 N N N 3.129 -6.640 -0.846 -2.494 0.338 4.045 H33 DV0 79 DV0 H34 H34 H 0 1 N N N 2.854 -5.642 0.621 -3.253 -1.181 4.578 H34 DV0 80 DV0 H35 H35 H 0 1 N N N 5.608 -11.173 -0.289 0.874 -5.388 -1.710 H35 DV0 81 DV0 H36 H36 H 0 1 N N N 5.796 -12.806 0.437 1.176 -3.817 -2.488 H36 DV0 82 DV0 H37 H37 H 0 1 N N N 7.718 -13.534 1.263 2.874 -2.259 -1.402 H37 DV0 83 DV0 H38 H38 H 0 1 N N N 7.475 -9.375 0.239 2.515 -6.380 -0.362 H38 DV0 84 DV0 H39 H39 H 0 1 N N N 9.946 -9.195 0.412 4.779 -6.333 0.607 H39 DV0 85 DV0 H40 H40 H 0 1 N N N 9.896 -13.699 3.747 3.937 -0.917 0.890 H40 DV0 86 DV0 H41 H41 H 0 1 N N N 8.746 -14.496 5.963 5.260 2.893 -0.977 H41 DV0 87 DV0 H42 H42 H 0 1 N N N 7.746 -12.437 7.154 1.587 1.992 0.944 H42 DV0 88 DV0 H43 H43 H 0 1 N N N 8.912 -10.363 3.957 1.480 2.888 -2.949 H43 DV0 89 DV0 H44 H44 H 0 1 N N N 9.463 -11.024 7.329 0.423 0.584 -0.587 H44 DV0 90 DV0 H45 H45 H 0 1 N N N 10.040 -10.065 6.006 0.387 0.973 -2.221 H45 DV0 91 DV0 H46 H46 H 0 1 N N N 0.988 -13.911 5.753 -3.374 3.152 -1.394 H46 DV0 92 DV0 H47 H47 H 0 1 N N N -3.541 -10.699 0.036 -10.217 -1.714 -2.069 H47 DV0 93 DV0 H48 H48 H 0 1 N N N -3.899 -12.098 0.798 -9.950 -1.018 -0.582 H48 DV0 94 DV0 H50 H50 H 0 1 N N N 2.775 -13.067 2.223 -3.637 -0.898 0.927 H50 DV0 95 DV0 H51 H51 H 0 1 N N N 1.811 -4.711 -1.307 -0.744 -0.091 5.676 H51 DV0 96 DV0 H52 H52 H 0 1 N N N 0.931 -6.064 -1.550 -2.233 -0.005 6.412 H52 DV0 97 DV0 H54 H54 H 0 1 N N N 3.374 -11.238 0.642 -1.226 -3.341 -2.019 H54 DV0 98 # # 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 DV0 N36 C35 SING N N 1 DV0 C35 C34 SING N N 2 DV0 C26 N27 SING N N 3 DV0 C26 C25 SING N N 4 DV0 C43 C44 DOUB Y N 5 DV0 C43 C41 SING Y N 6 DV0 C34 C33 SING N N 7 DV0 C40 C41 SING N N 8 DV0 C40 C38 SING N N 9 DV0 C44 C01 SING Y N 10 DV0 C41 C42 DOUB Y N 11 DV0 C24 C25 SING N N 12 DV0 C24 C23 SING N N 13 DV0 C01 C02 DOUB Y N 14 DV0 C42 C02 SING Y N 15 DV0 C33 C32 SING N N 16 DV0 C02 C03 SING N N 17 DV0 N37 C38 SING N N 18 DV0 N37 C31 SING N N 19 DV0 C03 N04 SING N N 20 DV0 C32 C31 SING N N 21 DV0 C38 O39 DOUB N N 22 DV0 C23 C22 SING N N 23 DV0 O46 C05 DOUB N N 24 DV0 C31 C29 SING N N 25 DV0 N28 C29 SING N N 26 DV0 N28 C22 SING N N 27 DV0 N04 C05 SING N N 28 DV0 C05 C06 SING N N 29 DV0 C29 O30 DOUB N N 30 DV0 C22 C20 SING N N 31 DV0 O45 C09 DOUB N N 32 DV0 O21 C20 DOUB N N 33 DV0 C20 N19 SING N N 34 DV0 N13 C12 DOUB N N 35 DV0 C06 N08 SING N N 36 DV0 C06 C07 SING N N 37 DV0 C09 N08 SING N N 38 DV0 C09 C10 SING N N 39 DV0 N19 C18 SING N N 40 DV0 C10 N11 SING N N 41 DV0 C10 C15 SING N N 42 DV0 C12 N11 SING N N 43 DV0 C12 N14 SING N N 44 DV0 C16 C15 SING N N 45 DV0 C16 C17 SING N N 46 DV0 C18 C17 SING N N 47 DV0 C10 H1 SING N N 48 DV0 C15 H2 SING N N 49 DV0 C15 H3 SING N N 50 DV0 C17 H4 SING N N 51 DV0 C17 H5 SING N N 52 DV0 C22 H6 SING N N 53 DV0 C24 H7 SING N N 54 DV0 C24 H8 SING N N 55 DV0 C26 H9 SING N N 56 DV0 C26 H10 SING N N 57 DV0 C01 H11 SING N N 58 DV0 C03 H12 SING N N 59 DV0 C03 H13 SING N N 60 DV0 C06 H14 SING N N 61 DV0 C07 H15 SING N N 62 DV0 C07 H16 SING N N 63 DV0 C07 H17 SING N N 64 DV0 C16 H18 SING N N 65 DV0 C16 H19 SING N N 66 DV0 C18 H20 SING N N 67 DV0 C18 H21 SING N N 68 DV0 C23 H22 SING N N 69 DV0 C23 H23 SING N N 70 DV0 C25 H24 SING N N 71 DV0 C25 H25 SING N N 72 DV0 C31 H26 SING N N 73 DV0 C32 H27 SING N N 74 DV0 C32 H28 SING N N 75 DV0 C33 H29 SING N N 76 DV0 C33 H30 SING N N 77 DV0 C34 H31 SING N N 78 DV0 C34 H32 SING N N 79 DV0 C35 H33 SING N N 80 DV0 C35 H34 SING N N 81 DV0 C40 H35 SING N N 82 DV0 C40 H36 SING N N 83 DV0 C42 H37 SING N N 84 DV0 C43 H38 SING N N 85 DV0 C44 H39 SING N N 86 DV0 N04 H40 SING N N 87 DV0 N08 H41 SING N N 88 DV0 N11 H42 SING N N 89 DV0 N13 H43 SING N N 90 DV0 N14 H44 SING N N 91 DV0 N14 H45 SING N N 92 DV0 N19 H46 SING N N 93 DV0 N27 H47 SING N N 94 DV0 N27 H48 SING N N 95 DV0 N28 H50 SING N N 96 DV0 N36 H51 SING N N 97 DV0 N36 H52 SING N N 98 DV0 N37 H54 SING N N 99 # # 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 DV0 InChI InChI 1.03 "InChI=1S/C31H52N10O5/c1-20-27(43)37-19-22-10-8-9-21(17-22)18-26(42)39-24(12-3-6-15-33)30(46)40-23(11-2-5-14-32)28(44)36-16-7-4-13-25(29(45)38-20)41-31(34)35/h8-10,17,20,23-25H,2-7,11-16,18-19,32-33H2,1H3,(H,36,44)(H,37,43)(H,38,45)(H,39,42)(H,40,46)(H4,34,35,41)/t20-,23+,24+,25-/m1/s1" DV0 InChIKey InChI 1.03 WUGZEUIQIOXIIV-AKAGGGOCSA-N DV0 SMILES_CANONICAL CACTVS 3.385 "C[C@H]1NC(=O)[C@@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)Cc2cccc(CNC1=O)c2)NC(N)=N" DV0 SMILES CACTVS 3.385 "C[CH]1NC(=O)[CH](CCCCNC(=O)[CH](CCCCN)NC(=O)[CH](CCCCN)NC(=O)Cc2cccc(CNC1=O)c2)NC(N)=N" DV0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(/N)\N[C@@H]1CCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc2cccc(c2)CNC(=O)[C@H](NC1=O)C)CCCCN)CCCCN" DV0 SMILES "OpenEye OEToolkits" 2.0.7 "CC1C(=O)NCc2cccc(c2)CC(=O)NC(C(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=N)N)CCCCN)CCCCN" # _pdbx_chem_comp_identifier.comp_id DV0 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "1-[(5~{R},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-5-methyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DV0 "Create component" 2019-09-03 PDBJ DV0 "Initial release" 2020-06-17 RCSB ##