data_EQG # _chem_comp.id EQG _chem_comp.name "benzyl [(6S,7S,10S,13S,18Z)-18-amino-10-cyclohexyl-6-hydroxy-18-imino-7-(2-methylpropyl)-4,9,12-trioxo-1-phenyl-16-oxa-3,8,11,17-tetraazaoctadecan-13-yl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C37 H55 N7 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-26 _chem_comp.pdbx_modified_date 2018-06-08 _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 709.875 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _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 ? _chem_comp.pdbx_subcomponent_list "7NX GGB CHG STA PEA" _chem_comp.pdbx_processing_site RCSB # 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 EQG C42 C30 C 0 1 N N N 10.214 8.991 -10.526 5.689 1.231 -0.309 C8 7NX 1 EQG O51 O7 O 0 1 N N N 9.605 8.241 -9.784 5.752 0.972 -1.495 O8 7NX 2 EQG O43 O6 O 0 1 N N N 10.911 10.073 -10.120 6.671 1.942 0.277 O7 7NX 3 EQG C44 C31 C 0 1 N N N 10.854 10.396 -8.725 7.775 2.361 -0.567 C7 7NX 4 EQG C45 C32 C 0 1 Y N N 9.576 11.114 -8.432 8.769 3.140 0.256 C1 7NX 5 EQG C46 C33 C 0 1 Y N N 9.215 11.372 -7.106 8.640 4.510 0.381 C2 7NX 6 EQG C47 C34 C 0 1 Y N N 8.029 12.038 -6.828 9.552 5.225 1.136 C3 7NX 7 EQG C48 C35 C 0 1 Y N N 7.205 12.446 -7.863 10.592 4.568 1.766 C4 7NX 8 EQG C49 C36 C 0 1 Y N N 7.566 12.197 -9.199 10.720 3.197 1.642 C5 7NX 9 EQG C50 C37 C 0 1 Y N N 8.745 11.536 -9.485 9.806 2.483 0.891 C6 7NX 10 EQG N41 N7 N 0 1 N N N 10.208 8.763 -11.867 4.635 0.811 0.418 N GGB 11 EQG C33 C26 C 0 1 N N S 9.508 7.665 -12.362 3.567 0.036 -0.220 CA GGB 12 EQG C34 C27 C 0 1 N N N 9.012 7.930 -13.789 3.954 -1.444 -0.243 CB GGB 13 EQG C35 C28 C 0 1 N N N 7.791 8.850 -13.943 5.182 -1.636 -1.135 CG GGB 14 EQG C02 C12 C 0 1 N N N 10.510 6.537 -12.559 2.288 0.209 0.558 C GGB 15 EQG O36 O5 O 0 1 N N N 6.755 8.611 -12.972 5.543 -3.018 -1.157 OD GGB 16 EQG N37 N4 N 0 1 N N N 5.949 7.517 -13.232 6.674 -3.305 -1.959 NE GGB 17 EQG C38 C29 C 0 1 N N N 4.679 7.591 -13.983 7.129 -4.598 -2.068 CZ GGB 18 EQG N39 N5 N 0 1 N N N 4.377 8.839 -14.448 6.520 -5.559 -1.433 NH1 GGB 19 EQG N40 N6 N 0 1 N N N 3.873 6.619 -14.231 8.228 -4.877 -2.847 NH2 GGB 20 EQG O01 O1 O 0 1 N N N 11.679 6.769 -12.855 2.270 0.910 1.548 OA1 GGB 21 EQG N03 N1 N 0 1 N N N 10.045 5.261 -12.352 1.164 -0.415 0.154 N CHG 22 EQG C04 C13 C 0 1 N N S 10.909 4.150 -12.604 -0.079 -0.247 0.910 CA CHG 23 EQG C11 C19 C 0 1 N N N 10.059 3.060 -13.237 -0.973 -1.438 0.679 C CHG 24 EQG O32 O4 O 0 1 N N N 9.406 2.241 -12.597 -0.607 -2.339 -0.046 O CHG 25 EQG C05 C14 C 0 1 N N N 11.961 3.680 -11.487 -0.792 1.024 0.444 C1 CHG 26 EQG C10 C1 C 0 1 N N N 12.169 2.202 -11.393 -1.114 0.910 -1.048 C2 CHG 27 EQG C09 C18 C 0 1 N N N 13.369 1.883 -10.474 -1.827 2.181 -1.514 C3 CHG 28 EQG C08 C17 C 0 1 N N N 13.317 2.608 -9.115 -0.920 3.390 -1.279 C4 CHG 29 EQG C07 C16 C 0 1 N N N 12.964 4.073 -9.298 -0.598 3.504 0.212 C5 CHG 30 EQG C06 C15 C 0 1 N N N 11.698 4.232 -10.152 0.115 2.233 0.679 C6 CHG 31 EQG N12 N2 N 0 1 N N N 10.044 3.127 -14.606 -2.178 -1.503 1.278 N STA 32 EQG C13 C2 C 0 1 N N S 9.334 2.232 -15.455 -3.094 -2.603 0.965 CA STA 33 EQG C28 C22 C 0 1 N N N 8.405 3.074 -16.409 -2.808 -3.784 1.895 CB STA 34 EQG C29 C23 C 0 1 N N N 7.587 4.208 -15.713 -3.690 -4.970 1.498 CG STA 35 EQG C30 C24 C 0 1 N N N 7.035 5.214 -16.714 -3.278 -5.469 0.111 CD1 STA 36 EQG C31 C25 C 0 1 N N N 6.420 3.668 -14.959 -3.517 -6.097 2.518 CD2 STA 37 EQG C14 C5 C 0 1 N N S 10.339 1.364 -16.310 -4.538 -2.136 1.162 CH STA 38 EQG O15 O2 O 0 1 N N N 11.218 2.169 -17.012 -4.727 -1.731 2.519 OH STA 39 EQG C16 C3 C 0 1 N N N 10.965 0.252 -15.466 -4.823 -0.955 0.232 CM STA 40 EQG C17 C4 C 0 1 N N N 9.970 -0.841 -15.185 -6.278 -0.575 0.336 C STA 41 EQG O27 O3 O 0 1 N N N 9.341 -0.887 -14.131 -7.014 -1.188 1.080 O STA 42 EQG C21 C21 C 0 1 Y N N 10.780 -4.492 -15.526 -9.915 2.379 -1.124 "C1'" PEA 43 EQG C22 C7 C 0 1 Y N N 10.836 -5.241 -14.346 -10.319 3.315 -0.190 "C6'" PEA 44 EQG C23 C11 C 0 1 Y N N 12.044 -5.405 -13.664 -11.653 3.668 -0.099 "C5'" PEA 45 EQG C24 C10 C 0 1 Y N N 13.210 -4.818 -14.145 -12.581 3.086 -0.942 "C4'" PEA 46 EQG C25 C9 C 0 1 Y N N 13.167 -4.075 -15.325 -12.176 2.150 -1.876 "C3'" PEA 47 EQG C26 C8 C 0 1 Y N N 11.967 -3.915 -16.012 -10.843 1.797 -1.967 "C2'" PEA 48 EQG C20 C6 C 0 1 N N N 9.487 -4.334 -16.276 -8.460 1.998 -1.228 C2 PEA 49 EQG C19 C20 C 0 1 N N N 8.773 -2.960 -16.106 -8.175 0.817 -0.298 C1 PEA 50 EQG N18 N3 N 0 1 N N N 9.680 -1.830 -16.142 -6.761 0.447 -0.399 N PEA 51 EQG H441 H40 H 0 0 N N N 10.899 9.471 -8.132 8.263 1.483 -0.990 H1 7NX 52 EQG H442 H41 H 0 0 N N N 11.706 11.041 -8.463 7.398 2.991 -1.373 H3 7NX 53 EQG H461 H42 H 0 0 N N N 9.858 11.054 -6.299 7.827 5.023 -0.112 H5 7NX 54 EQG H471 H43 H 0 0 N N N 7.749 12.238 -5.804 9.451 6.295 1.233 H7 7NX 55 EQG H481 H44 H 0 0 N N N 6.280 12.958 -7.643 11.305 5.126 2.355 H10 7NX 56 EQG H491 H45 H 0 0 N N N 6.921 12.523 -10.002 11.533 2.684 2.135 H11 7NX 57 EQG H501 H46 H 0 0 N N N 9.026 11.345 -10.510 9.905 1.411 0.797 H13 7NX 58 EQG H411 H54 H 0 0 N N N 10.699 9.374 -12.488 4.583 1.021 1.363 HN2 GGB 59 EQG H331 H35 H 0 0 N N N 8.680 7.350 -11.710 3.422 0.390 -1.241 HCA GGB 60 EQG H341 H37 H 0 0 N N N 8.754 6.959 -14.237 4.186 -1.774 0.770 HCB1 GGB 61 EQG H342 H36 H 0 0 N N N 9.842 8.384 -14.350 3.124 -2.030 -0.636 HCB2 GGB 62 EQG H351 H39 H 0 0 N N N 7.367 8.698 -14.947 4.951 -1.305 -2.148 HCG1 GGB 63 EQG H352 H38 H 0 0 N N N 8.128 9.892 -13.841 6.012 -1.049 -0.742 HCG2 GGB 64 EQG H371 H50 H 0 0 N N N 6.243 6.624 -12.892 7.128 -2.590 -2.432 HNE GGB 65 EQG H391 H51 H 0 0 N N N 5.076 9.510 -14.201 5.745 -5.363 -0.883 HN1 GGB 66 EQG H1 H53 H 0 1 N N N 4.081 5.700 -13.897 8.549 -5.789 -2.924 HN21 GGB 67 EQG H401 H52 H 0 0 N N N 3.039 6.783 -14.758 8.681 -4.162 -3.319 HN22 GGB 68 EQG H031 H47 H 0 0 N N N 9.111 5.111 -12.028 1.178 -0.975 -0.637 HN CHG 69 EQG H041 H14 H 0 0 N N N 11.557 4.485 -13.427 0.150 -0.166 1.973 HA CHG 70 EQG H051 H15 H 0 0 N N N 12.924 4.101 -11.811 -1.717 1.149 1.007 H1 CHG 71 EQG H101 H2 H 0 0 N N N 12.365 1.799 -12.398 -0.189 0.785 -1.610 H2 CHG 72 EQG H102 H1 H 0 0 N N N 11.263 1.734 -10.981 -1.760 0.048 -1.215 H2A CHG 73 EQG H091 H23 H 0 0 N N N 14.292 2.181 -10.992 -2.056 2.099 -2.577 H3 CHG 74 EQG H092 H22 H 0 0 N N N 13.386 0.799 -10.289 -2.752 2.306 -0.951 H3A CHG 75 EQG H081 H20 H 0 0 N N N 14.300 2.532 -8.628 0.005 3.265 -1.842 H4 CHG 76 EQG H082 H21 H 0 0 N N N 12.556 2.130 -8.480 -1.428 4.295 -1.611 H4A CHG 77 EQG H071 H18 H 0 0 N N N 13.800 4.585 -9.796 0.048 4.366 0.380 H5 CHG 78 EQG H072 H19 H 0 0 N N N 12.792 4.527 -8.311 -1.523 3.629 0.775 H5A CHG 79 EQG H061 H16 H 0 0 N N N 11.439 5.298 -10.236 0.344 2.315 1.742 H6 CHG 80 EQG H062 H17 H 0 0 N N N 10.864 3.688 -9.684 1.040 2.108 0.116 H6A CHG 81 EQG H121 H48 H 0 0 N N N 10.570 3.858 -15.040 -2.440 -0.821 1.916 HN1 STA 82 EQG H131 H3 H 0 0 N N N 8.704 1.553 -14.862 -2.950 -2.912 -0.070 HA STA 83 EQG H281 H26 H 0 0 N N N 9.039 3.536 -17.180 -1.759 -4.067 1.811 HB1 STA 84 EQG H282 H27 H 0 0 N N N 7.693 2.384 -16.885 -3.027 -3.498 2.924 HB2 STA 85 EQG H291 H28 H 0 0 N N N 8.254 4.735 -15.015 -4.733 -4.656 1.476 HG STA 86 EQG H301 H29 H 0 0 N N N 6.468 5.991 -16.180 -2.256 -5.844 0.149 HD11 STA 87 EQG H302 H31 H 0 0 N N N 6.371 4.699 -17.423 -3.948 -6.271 -0.200 HD12 STA 88 EQG H303 H30 H 0 0 N N N 7.867 5.679 -17.263 -3.338 -4.648 -0.603 HD13 STA 89 EQG H311 H32 H 0 0 N N N 5.873 4.497 -14.486 -3.810 -5.742 3.505 HD21 STA 90 EQG H312 H34 H 0 0 N N N 6.774 2.973 -14.184 -4.145 -6.942 2.235 HD22 STA 91 EQG H313 H33 H 0 0 N N N 5.751 3.135 -15.651 -2.474 -6.411 2.539 HD23 STA 92 EQG H141 H6 H 0 0 N N N 9.709 0.850 -17.051 -5.219 -2.955 0.929 HC STA 93 EQG H151 H55 H 0 0 N N N 11.811 1.626 -17.517 -4.152 -1.004 2.796 HH STA 94 EQG H161 H4 H 0 0 N N N 11.821 -0.173 -16.010 -4.204 -0.106 0.522 HM1 STA 95 EQG H162 H5 H 0 0 N N N 11.311 0.677 -14.512 -4.594 -1.238 -0.795 HM2 STA 96 EQG H221 H9 H 0 0 N N N 9.937 -5.697 -13.959 -9.594 3.769 0.468 "H6'" PEA 97 EQG H231 H13 H 0 0 N N N 12.073 -5.991 -12.757 -11.969 4.398 0.631 "H5'" PEA 98 EQG H241 H12 H 0 0 N N N 14.140 -4.936 -13.610 -13.623 3.362 -0.870 "H4'" PEA 99 EQG H251 H11 H 0 0 N N N 14.070 -3.622 -15.707 -12.902 1.695 -2.534 "H3'" PEA 100 EQG H261 H10 H 0 0 N N N 11.947 -3.342 -16.927 -10.527 1.066 -2.696 "H2'" PEA 101 EQG H201 H7 H 0 0 N N N 9.697 -4.476 -17.346 -8.231 1.716 -2.255 H21 PEA 102 EQG H202 H8 H 0 0 N N N 8.798 -5.119 -15.931 -7.841 2.847 -0.937 H22 PEA 103 EQG H191 H24 H 0 0 N N N 8.041 -2.845 -16.919 -8.404 1.100 0.729 H11 PEA 104 EQG H192 H25 H 0 0 N N N 8.250 -2.956 -15.138 -8.794 -0.032 -0.588 H12 PEA 105 EQG H181 H49 H 0 0 N N N 10.189 -1.737 -16.998 -6.172 0.938 -0.994 HN1 PEA 106 # 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 EQG C10 C05 SING N N 1 EQG C10 C09 SING N N 2 EQG C13 C14 SING N N 3 EQG C13 C28 SING N N 4 EQG C13 N12 SING N N 5 EQG C16 C14 SING N N 6 EQG C16 C17 SING N N 7 EQG C17 N18 SING N N 8 EQG C17 O27 DOUB N N 9 EQG C14 O15 SING N N 10 EQG C20 C21 SING N N 11 EQG C20 C19 SING N N 12 EQG C22 C21 DOUB Y N 13 EQG C22 C23 SING Y N 14 EQG C26 C21 SING Y N 15 EQG C26 C25 DOUB Y N 16 EQG C25 C24 SING Y N 17 EQG C24 C23 DOUB Y N 18 EQG C02 N03 SING N N 19 EQG C02 O01 DOUB N N 20 EQG C02 C33 SING N N 21 EQG C04 C11 SING N N 22 EQG C04 C05 SING N N 23 EQG C04 N03 SING N N 24 EQG C05 C06 SING N N 25 EQG C06 C07 SING N N 26 EQG C07 C08 SING N N 27 EQG C08 C09 SING N N 28 EQG C11 N12 SING N N 29 EQG C11 O32 DOUB N N 30 EQG C19 N18 SING N N 31 EQG C28 C29 SING N N 32 EQG C29 C30 SING N N 33 EQG C29 C31 SING N N 34 EQG C33 C34 SING N N 35 EQG C33 N41 SING N N 36 EQG C34 C35 SING N N 37 EQG C35 O36 SING N N 38 EQG C38 N40 SING N N 39 EQG C38 N37 SING N N 40 EQG C38 N39 DOUB N N 41 EQG C42 N41 SING N N 42 EQG C42 O43 SING N N 43 EQG C42 O51 DOUB N N 44 EQG C44 O43 SING N N 45 EQG C44 C45 SING N N 46 EQG C45 C50 DOUB Y N 47 EQG C45 C46 SING Y N 48 EQG C46 C47 DOUB Y N 49 EQG C47 C48 SING Y N 50 EQG C48 C49 DOUB Y N 51 EQG C49 C50 SING Y N 52 EQG N37 O36 SING N N 53 EQG C10 H102 SING N N 54 EQG C10 H101 SING N N 55 EQG C13 H131 SING N N 56 EQG C16 H161 SING N N 57 EQG C16 H162 SING N N 58 EQG C14 H141 SING N N 59 EQG C20 H201 SING N N 60 EQG C20 H202 SING N N 61 EQG C22 H221 SING N N 62 EQG C26 H261 SING N N 63 EQG C25 H251 SING N N 64 EQG C24 H241 SING N N 65 EQG C23 H231 SING N N 66 EQG C04 H041 SING N N 67 EQG C05 H051 SING N N 68 EQG C06 H061 SING N N 69 EQG C06 H062 SING N N 70 EQG C07 H071 SING N N 71 EQG C07 H072 SING N N 72 EQG C08 H081 SING N N 73 EQG C08 H082 SING N N 74 EQG C09 H092 SING N N 75 EQG C09 H091 SING N N 76 EQG C19 H191 SING N N 77 EQG C19 H192 SING N N 78 EQG C28 H281 SING N N 79 EQG C28 H282 SING N N 80 EQG C29 H291 SING N N 81 EQG C30 H301 SING N N 82 EQG C30 H303 SING N N 83 EQG C30 H302 SING N N 84 EQG C31 H311 SING N N 85 EQG C31 H313 SING N N 86 EQG C31 H312 SING N N 87 EQG C33 H331 SING N N 88 EQG C34 H342 SING N N 89 EQG C34 H341 SING N N 90 EQG C35 H352 SING N N 91 EQG C35 H351 SING N N 92 EQG C44 H441 SING N N 93 EQG C44 H442 SING N N 94 EQG C46 H461 SING N N 95 EQG C47 H471 SING N N 96 EQG C48 H481 SING N N 97 EQG C49 H491 SING N N 98 EQG C50 H501 SING N N 99 EQG N03 H031 SING N N 100 EQG N12 H121 SING N N 101 EQG N18 H181 SING N N 102 EQG N37 H371 SING N N 103 EQG N39 H391 SING N N 104 EQG N40 H401 SING N N 105 EQG N40 H1 SING N N 106 EQG N41 H411 SING N N 107 EQG O15 H151 SING N N 108 # 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 EQG SMILES ACDLabs 12.01 "C(NC(CCON/C(N)=N)C(NC(C(NC(C(O)CC(NCCc1ccccc1)=O)CC(C)C)=O)C2CCCCC2)=O)(OCc3ccccc3)=O" EQG InChI InChI 1.03 ;InChI=1S/C37H55N7O7/c1-25(2)22-30(31(45)23-32(46)40-20-18-26-12-6-3-7-13-26)41-35(48)33(28-16-10-5-11-17-28)43-34(47)29(19-21-51-44-36(38)39)42-37(49)50-24-27-14-8-4-9-15-27/h3-4,6-9,12-15,25,28-31,33,45H,5,10-11,16-24H2,1-2H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)(H4,38,39,44)/t29-,30-,31-,33-/m0/s1 ; EQG InChIKey InChI 1.03 QUXHBSKCTRDCOH-QUUJSONZSA-N EQG SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCONC(N)=N)NC(=O)OCc1ccccc1)C2CCCCC2)[C@@H](O)CC(=O)NCCc3ccccc3" EQG SMILES CACTVS 3.385 "CC(C)C[CH](NC(=O)[CH](NC(=O)[CH](CCONC(N)=N)NC(=O)OCc1ccccc1)C2CCCCC2)[CH](O)CC(=O)NCCc3ccccc3" EQG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C(/N)\NOCC[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)NCCc2ccccc2)O)NC(=O)OCc3ccccc3" EQG SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)CC(C(CC(=O)NCCc1ccccc1)O)NC(=O)C(C2CCCCC2)NC(=O)C(CCONC(=N)N)NC(=O)OCc3ccccc3" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier EQG "SYSTEMATIC NAME" ACDLabs 12.01 "benzyl [(6S,7S,10S,13S,18Z)-18-amino-10-cyclohexyl-6-hydroxy-18-imino-7-(2-methylpropyl)-4,9,12-trioxo-1-phenyl-16-oxa-3,8,11,17-tetraazaoctadecan-13-yl]carbamate" EQG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(phenylmethyl) ~{N}-[(2~{S})-4-carbamimidamidooxy-1-[[(1~{S})-1-cyclohexyl-2-[[(3~{S},4~{S})-6-methyl-3-oxidanyl-1-oxidanylidene-1-(2-phenylethylamino)heptan-4-yl]amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-butan-2-yl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EQG "Create component" 2018-01-26 RCSB EQG "Initial release" 2018-06-13 RCSB #