data_8W6 # _chem_comp.id 8W6 _chem_comp.name "4-((R)-1-((R,Z)-6-(5-chloro-2-methoxybenzyl)-3-(ethoxyimino)-7-oxo-1,4-diazepane-1-carboxamido)propyl)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H31 Cl N4 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "4-[(1R)-1-[[(3Z,6R)-6-[(5-chloranyl-2-methoxy-phenyl)methyl]-3-ethoxyimino-7-oxidanylidene-1,4-diazepan-1-yl]carbonylamino]propyl]benzoic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-12 _chem_comp.pdbx_modified_date 2021-03-13 _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 531.001 _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 5YJP _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 8W6 C1 C1 C 0 1 N N N -9.411 -16.629 -5.935 -1.261 -0.217 1.843 C1 8W6 1 8W6 O2 O1 O 0 1 N N N -8.499 -17.044 -5.205 -1.224 -0.639 2.979 O2 8W6 2 8W6 CL2 CL1 CL 0 0 N N N -14.070 -15.078 -0.457 -6.722 -3.741 0.370 CL2 8W6 3 8W6 C9 C2 C 0 1 Y N N -12.995 -14.377 -1.566 -5.954 -2.356 -0.341 C9 8W6 4 8W6 C8 C3 C 0 1 Y N N -12.982 -13.012 -1.786 -6.647 -1.570 -1.245 C8 8W6 5 8W6 C7 C4 C 0 1 Y N N -12.130 -12.454 -2.703 -6.038 -0.468 -1.812 C7 8W6 6 8W6 C6 C5 C 0 1 Y N N -11.186 -13.277 -3.423 -4.730 -0.149 -1.474 C6 8W6 7 8W6 O23 O2 O 0 1 N N N -10.265 -12.880 -4.350 -4.127 0.933 -2.035 O23 8W6 8 8W6 C24 C6 C 0 1 N N N -10.086 -11.519 -4.773 -4.858 1.633 -3.043 C24 8W6 9 8W6 C10 C7 C 0 1 Y N N -12.086 -15.204 -2.213 -4.652 -2.037 0.001 C10 8W6 10 8W6 C5 C8 C 0 1 Y N N -11.155 -14.633 -3.119 -4.038 -0.938 -0.568 C5 8W6 11 8W6 C4 C9 C 0 1 N N N -10.188 -15.515 -3.840 -2.617 -0.594 -0.200 C4 8W6 12 8W6 C3 C10 C 0 1 N N R -10.528 -15.780 -5.280 -2.592 0.050 1.188 C3 8W6 13 8W6 C11 C11 C 0 1 N N N -11.829 -16.617 -5.434 -2.793 1.563 1.055 C11 8W6 14 8W6 N12 N1 N 0 1 N N N -12.407 -16.726 -6.746 -2.094 2.037 -0.144 N12 8W6 15 8W6 C13 C12 C 0 1 N N N -11.890 -16.530 -8.005 -0.732 1.856 -0.265 C13 8W6 16 8W6 N14 N2 N 0 1 N N N -12.627 -16.771 -9.018 0.052 2.872 -0.413 N14 8W6 17 8W6 O62 O3 O 0 1 N N N -13.919 -17.207 -8.755 -0.487 4.182 -0.451 O62 8W6 18 8W6 C63 C13 C 0 1 N N N -14.475 -17.814 -9.936 0.493 5.208 -0.619 C63 8W6 19 8W6 C64 C14 C 0 1 N N N -15.880 -18.301 -9.604 -0.198 6.573 -0.647 C64 8W6 20 8W6 C15 C15 C 0 1 N N N -10.443 -16.071 -8.163 -0.167 0.456 -0.222 C15 8W6 21 8W6 N16 N3 N 0 1 N N N -9.417 -16.774 -7.322 -0.114 0.014 1.179 N16 8W6 22 8W6 C17 C16 C 0 1 N N N -8.456 -17.490 -8.084 1.073 -0.166 1.790 C17 8W6 23 8W6 O18 O4 O 0 1 N N N -8.535 -17.551 -9.307 1.112 -0.438 2.974 O18 8W6 24 8W6 N19 N4 N 0 1 N N N -7.522 -18.196 -7.407 2.218 -0.045 1.089 N19 8W6 25 8W6 C20 C17 C 0 1 N N R -6.383 -18.966 -7.992 3.505 -0.314 1.734 C20 8W6 26 8W6 C30 C18 C 0 1 N N N -6.474 -20.468 -7.751 3.986 0.946 2.457 C30 8W6 27 8W6 C35 C19 C 0 1 N N N -7.384 -21.156 -8.685 3.023 1.279 3.598 C35 8W6 28 8W6 C21 C20 C 0 1 Y N N -5.239 -18.213 -7.255 4.517 -0.711 0.691 C21 8W6 29 8W6 C29 C21 C 0 1 Y N N -4.834 -18.569 -5.945 5.418 -1.727 0.958 C29 8W6 30 8W6 C28 C22 C 0 1 Y N N -3.864 -17.827 -5.257 6.347 -2.096 0.007 C28 8W6 31 8W6 C25 C23 C 0 1 Y N N -4.603 -17.129 -7.876 4.536 -0.064 -0.532 C25 8W6 32 8W6 C26 C24 C 0 1 Y N N -3.612 -16.374 -7.196 5.460 -0.423 -1.492 C26 8W6 33 8W6 C27 C25 C 0 1 Y N N -3.239 -16.704 -5.870 6.376 -1.443 -1.227 C27 8W6 34 8W6 C31 C26 C 0 1 N N N -2.165 -15.928 -5.183 7.369 -1.833 -2.249 C31 8W6 35 8W6 O33 O5 O 0 1 N N N -1.650 -14.922 -5.838 7.388 -1.266 -3.324 O33 8W6 36 8W6 O32 O6 O 0 1 N N N -1.852 -16.252 -3.974 8.252 -2.816 -1.991 O32 8W6 37 8W6 H1 H1 H 0 1 N N N -13.653 -12.376 -1.227 -7.664 -1.819 -1.508 H1 8W6 38 8W6 H2 H2 H 0 1 N N N -12.165 -11.391 -2.889 -6.578 0.146 -2.517 H2 8W6 39 8W6 H3 H3 H 0 1 N N N -9.284 -11.470 -5.524 -5.793 2.004 -2.622 H3 8W6 40 8W6 H4 H4 H 0 1 N N N -11.023 -11.146 -5.212 -4.265 2.472 -3.406 H4 8W6 41 8W6 H5 H5 H 0 1 N N N -9.815 -10.898 -3.906 -5.076 0.957 -3.870 H5 8W6 42 8W6 H6 H6 H 0 1 N N N -12.088 -16.268 -2.029 -4.115 -2.649 0.710 H6 8W6 43 8W6 H7 H7 H 0 1 N N N -10.148 -16.481 -3.315 -2.014 -1.502 -0.190 H7 8W6 44 8W6 H8 H8 H 0 1 N N N -9.198 -15.038 -3.805 -2.211 0.105 -0.931 H8 8W6 45 8W6 H9 H9 H 0 1 N N N -10.636 -14.831 -5.825 -3.390 -0.372 1.800 H9 8W6 46 8W6 H10 H10 H 0 1 N N N -12.588 -16.166 -4.778 -3.857 1.782 0.967 H10 8W6 47 8W6 H11 H11 H 0 1 N N N -11.605 -17.637 -5.089 -2.390 2.063 1.935 H11 8W6 48 8W6 H12 H12 H 0 1 N N N -13.370 -16.996 -6.742 -2.589 2.479 -0.851 H12 8W6 49 8W6 H13 H13 H 0 1 N N N -13.850 -18.664 -10.247 1.200 5.175 0.210 H13 8W6 50 8W6 H14 H14 H 0 1 N N N -14.520 -17.074 -10.749 1.026 5.052 -1.557 H14 8W6 51 8W6 H15 H15 H 0 1 N N N -16.326 -18.770 -10.494 0.550 7.356 -0.775 H15 8W6 52 8W6 H16 H16 H 0 1 N N N -15.830 -19.037 -8.788 -0.904 6.606 -1.477 H16 8W6 53 8W6 H17 H17 H 0 1 N N N -16.499 -17.448 -9.290 -0.731 6.729 0.291 H17 8W6 54 8W6 H18 H18 H 0 1 N N N -10.162 -16.211 -9.217 -0.807 -0.214 -0.796 H18 8W6 55 8W6 H19 H19 H 0 1 N N N -10.403 -15.001 -7.912 0.838 0.455 -0.643 H19 8W6 56 8W6 H20 H20 H 0 1 N N N -7.602 -18.203 -6.410 2.189 0.221 0.156 H20 8W6 57 8W6 H21 H21 H 0 1 N N N -6.310 -18.769 -9.072 3.388 -1.123 2.454 H21 8W6 58 8W6 H22 H22 H 0 1 N N N -6.835 -20.636 -6.725 4.983 0.774 2.862 H22 8W6 59 8W6 H23 H23 H 0 1 N N N -5.469 -20.901 -7.861 4.018 1.778 1.754 H23 8W6 60 8W6 H24 H24 H 0 1 N N N -7.402 -22.232 -8.455 2.025 1.451 3.193 H24 8W6 61 8W6 H25 H25 H 0 1 N N N -8.398 -20.742 -8.581 2.990 0.446 4.301 H25 8W6 62 8W6 H26 H26 H 0 1 N N N -7.032 -21.007 -9.716 3.365 2.176 4.113 H26 8W6 63 8W6 H27 H27 H 0 1 N N N -5.281 -19.428 -5.467 5.395 -2.231 1.913 H27 8W6 64 8W6 H28 H28 H 0 1 N N N -3.588 -18.110 -4.252 7.051 -2.888 0.217 H28 8W6 65 8W6 H29 H29 H 0 1 N N N -4.871 -16.864 -8.888 3.827 0.725 -0.735 H29 8W6 66 8W6 H30 H30 H 0 1 N N N -3.138 -15.541 -7.694 5.474 0.083 -2.445 H30 8W6 67 8W6 H31 H31 H 0 1 N N N -1.196 -15.649 -3.644 8.881 -3.036 -2.691 H31 8W6 68 # # 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 8W6 C63 C64 SING N N 1 8W6 C63 O62 SING N N 2 8W6 O18 C17 DOUB N N 3 8W6 N14 O62 SING N N 4 8W6 N14 C13 DOUB N Z 5 8W6 C35 C30 SING N N 6 8W6 C15 C13 SING N N 7 8W6 C15 N16 SING N N 8 8W6 C17 N19 SING N N 9 8W6 C17 N16 SING N N 10 8W6 C13 N12 SING N N 11 8W6 C20 C30 SING N N 12 8W6 C20 N19 SING N N 13 8W6 C20 C21 SING N N 14 8W6 C25 C21 DOUB Y N 15 8W6 C25 C26 SING Y N 16 8W6 N16 C1 SING N N 17 8W6 C21 C29 SING Y N 18 8W6 C26 C27 DOUB Y N 19 8W6 N12 C11 SING N N 20 8W6 C29 C28 DOUB Y N 21 8W6 C1 C3 SING N N 22 8W6 C1 O2 DOUB N N 23 8W6 C27 C28 SING Y N 24 8W6 C27 C31 SING N N 25 8W6 O33 C31 DOUB N N 26 8W6 C11 C3 SING N N 27 8W6 C3 C4 SING N N 28 8W6 C31 O32 SING N N 29 8W6 C24 O23 SING N N 30 8W6 O23 C6 SING N N 31 8W6 C4 C5 SING N N 32 8W6 C6 C5 DOUB Y N 33 8W6 C6 C7 SING Y N 34 8W6 C5 C10 SING Y N 35 8W6 C7 C8 DOUB Y N 36 8W6 C10 C9 DOUB Y N 37 8W6 C8 C9 SING Y N 38 8W6 C9 CL2 SING N N 39 8W6 C8 H1 SING N N 40 8W6 C7 H2 SING N N 41 8W6 C24 H3 SING N N 42 8W6 C24 H4 SING N N 43 8W6 C24 H5 SING N N 44 8W6 C10 H6 SING N N 45 8W6 C4 H7 SING N N 46 8W6 C4 H8 SING N N 47 8W6 C3 H9 SING N N 48 8W6 C11 H10 SING N N 49 8W6 C11 H11 SING N N 50 8W6 N12 H12 SING N N 51 8W6 C63 H13 SING N N 52 8W6 C63 H14 SING N N 53 8W6 C64 H15 SING N N 54 8W6 C64 H16 SING N N 55 8W6 C64 H17 SING N N 56 8W6 C15 H18 SING N N 57 8W6 C15 H19 SING N N 58 8W6 N19 H20 SING N N 59 8W6 C20 H21 SING N N 60 8W6 C30 H22 SING N N 61 8W6 C30 H23 SING N N 62 8W6 C35 H24 SING N N 63 8W6 C35 H25 SING N N 64 8W6 C35 H26 SING N N 65 8W6 C29 H27 SING N N 66 8W6 C28 H28 SING N N 67 8W6 C25 H29 SING N N 68 8W6 C26 H30 SING N N 69 8W6 O32 H31 SING N N 70 # # 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 8W6 InChI InChI 1.03 "InChI=1S/C26H31ClN4O6/c1-4-21(16-6-8-17(9-7-16)25(33)34)29-26(35)31-15-23(30-37-5-2)28-14-19(24(31)32)12-18-13-20(27)10-11-22(18)36-3/h6-11,13,19,21H,4-5,12,14-15H2,1-3H3,(H,28,30)(H,29,35)(H,33,34)/t19-,21-/m1/s1" 8W6 InChIKey InChI 1.03 ZHZSQRPEOXQFJC-TZIWHRDSSA-N 8W6 SMILES_CANONICAL CACTVS 3.385 "CCO\N=C/1CN(C(=O)N[C@H](CC)c2ccc(cc2)C(O)=O)C(=O)[C@@H](CN/1)Cc3cc(Cl)ccc3OC" 8W6 SMILES CACTVS 3.385 "CCON=C1CN(C(=O)N[CH](CC)c2ccc(cc2)C(O)=O)C(=O)[CH](CN1)Cc3cc(Cl)ccc3OC" 8W6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC[C@H](c1ccc(cc1)C(=O)O)NC(=O)N2C/C(=N/OCC)/NC[C@H](C2=O)Cc3cc(ccc3OC)Cl" 8W6 SMILES "OpenEye OEToolkits" 2.0.6 "CCC(c1ccc(cc1)C(=O)O)NC(=O)N2CC(=NOCC)NCC(C2=O)Cc3cc(ccc3OC)Cl" # _pdbx_chem_comp_identifier.comp_id 8W6 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "4-[(1~{R})-1-[[(3~{Z},6~{R})-6-[(5-chloranyl-2-methoxy-phenyl)methyl]-3-ethoxyimino-7-oxidanylidene-1,4-diazepan-1-yl]carbonylamino]propyl]benzoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8W6 "Create component" 2017-10-12 PDBJ 8W6 "Modify name" 2017-12-18 PDBJ 8W6 "Initial release" 2017-12-27 RCSB 8W6 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 8W6 _pdbx_chem_comp_synonyms.name "4-[(1R)-1-[[(3Z,6R)-6-[(5-chloranyl-2-methoxy-phenyl)methyl]-3-ethoxyimino-7-oxidanylidene-1,4-diazepan-1-yl]carbonylamino]propyl]benzoic acid" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##