data_BW6 # _chem_comp.id BW6 _chem_comp.name "(3~{R})-4-cyclopropyl-1,3-dimethyl-6-(1~{H}-pyrrol-2-yl)-3~{H}-quinoxalin-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H19 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-14 _chem_comp.pdbx_modified_date 2020-02-21 _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 281.352 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BW6 _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 6JI3 _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 BW6 C12 C1 C 0 1 N N N 12.260 43.604 1.602 2.832 -2.335 1.073 C12 BW6 1 BW6 C14 C2 C 0 1 N N N 12.678 40.069 -2.509 1.774 2.085 0.656 C14 BW6 2 BW6 C15 C3 C 0 1 Y N N 7.829 38.957 -0.008 -3.219 -0.191 -0.122 C15 BW6 3 BW6 C16 C4 C 0 1 N N N 13.224 38.873 -3.321 0.642 2.838 1.358 C16 BW6 4 BW6 C18 C5 C 0 1 Y N N 7.456 38.479 -1.263 -3.794 0.982 -0.510 C18 BW6 5 BW6 C19 C6 C 0 1 Y N N 6.297 37.667 -1.069 -5.186 0.799 -0.473 C19 BW6 6 BW6 C20 C7 C 0 1 Y N N 5.978 37.654 0.304 -5.422 -0.467 -0.068 C20 BW6 7 BW6 C01 C8 C 0 1 Y N N 8.926 40.715 1.157 -1.316 -1.707 0.405 C01 BW6 8 BW6 C02 C9 C 0 1 Y N N 9.032 39.863 0.258 -1.768 -0.454 -0.013 C02 BW6 9 BW6 C03 C10 C 0 1 Y N N 10.062 39.619 -0.501 -0.850 0.548 -0.330 C03 BW6 10 BW6 C04 C11 C 0 1 Y N N 11.384 40.476 -0.329 0.507 0.297 -0.228 C04 BW6 11 BW6 C05 C12 C 0 1 Y N N 11.303 41.467 0.714 0.951 -0.959 0.190 C05 BW6 12 BW6 C06 C13 C 0 1 Y N N 9.899 41.529 1.468 0.038 -1.954 0.506 C06 BW6 13 BW6 C08 C14 C 0 1 N N R 13.866 40.536 -0.306 2.633 0.760 -1.176 C08 BW6 14 BW6 C09 C15 C 0 1 N N N 13.712 41.905 0.405 3.181 -0.383 -0.361 C09 BW6 15 BW6 C13 C16 C 0 1 N N N 14.015 39.431 0.728 2.282 0.260 -2.579 C13 BW6 16 BW6 C17 C17 C 0 1 N N N 11.799 39.318 -3.530 1.248 1.589 2.004 C17 BW6 17 BW6 N07 N1 N 0 1 N N N 12.627 40.333 -1.066 1.429 1.301 -0.537 N07 BW6 18 BW6 N10 N2 N 0 1 N N N 12.420 42.309 0.928 2.329 -1.207 0.286 N10 BW6 19 BW6 N21 N3 N 0 1 Y N N 6.936 38.461 0.982 -4.224 -1.081 0.155 N21 BW6 20 BW6 O11 O1 O 0 1 N N N 14.796 42.753 0.593 4.379 -0.562 -0.287 O11 BW6 21 BW6 H1 H1 H 0 1 N N N 11.215 43.724 1.924 2.907 -3.217 0.437 H1 BW6 22 BW6 H2 H2 H 0 1 N N N 12.921 43.644 2.480 3.817 -2.090 1.471 H2 BW6 23 BW6 H3 H3 H 0 1 N N N 12.525 44.414 0.907 2.147 -2.538 1.897 H3 BW6 24 BW6 H4 H4 H 0 1 N N N 13.036 40.983 -3.006 2.758 2.555 0.642 H4 BW6 25 BW6 H5 H5 H 0 1 N N N 13.432 37.917 -2.817 0.881 3.802 1.806 H5 BW6 26 BW6 H6 H6 H 0 1 N N N 13.972 39.042 -4.110 -0.358 2.751 0.935 H6 BW6 27 BW6 H7 H7 H 0 1 N N N 7.949 38.683 -2.202 -3.275 1.886 -0.794 H7 BW6 28 BW6 H8 H8 H 0 1 N N N 5.755 37.149 -1.846 -5.933 1.538 -0.723 H8 BW6 29 BW6 H9 H9 H 0 1 N N N 5.154 37.126 0.761 -6.395 -0.917 0.063 H9 BW6 30 BW6 H10 H10 H 0 1 N N N 7.995 40.785 1.701 -2.026 -2.481 0.656 H10 BW6 31 BW6 H11 H11 H 0 1 N N N 10.015 38.837 -1.244 -1.199 1.518 -0.655 H11 BW6 32 BW6 H12 H12 H 0 1 N N N 9.750 42.258 2.251 0.387 -2.922 0.834 H12 BW6 33 BW6 H13 H13 H 0 1 N N N 14.741 40.556 -0.973 3.385 1.545 -1.250 H13 BW6 34 BW6 H14 H14 H 0 1 N N N 14.944 39.584 1.297 1.532 -0.529 -2.507 H14 BW6 35 BW6 H15 H15 H 0 1 N N N 13.156 39.454 1.415 1.885 1.085 -3.170 H15 BW6 36 BW6 H16 H16 H 0 1 N N N 14.053 38.456 0.220 3.178 -0.133 -3.060 H16 BW6 37 BW6 H17 H17 H 0 1 N N N 11.511 39.810 -4.471 0.645 0.681 2.006 H17 BW6 38 BW6 H18 H18 H 0 1 N N N 10.971 38.685 -3.179 1.885 1.732 2.877 H18 BW6 39 BW6 H19 H19 H 0 1 N N N 6.974 38.644 1.964 -4.104 -1.995 0.457 H19 BW6 40 # # 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 BW6 C17 C16 SING N N 1 BW6 C17 C14 SING N N 2 BW6 C16 C14 SING N N 3 BW6 C14 N07 SING N N 4 BW6 C18 C19 SING Y N 5 BW6 C18 C15 DOUB Y N 6 BW6 C19 C20 DOUB Y N 7 BW6 N07 C04 SING N N 8 BW6 N07 C08 SING N N 9 BW6 C03 C04 DOUB Y N 10 BW6 C03 C02 SING Y N 11 BW6 C04 C05 SING Y N 12 BW6 C08 C09 SING N N 13 BW6 C08 C13 SING N N 14 BW6 C15 C02 SING N N 15 BW6 C15 N21 SING Y N 16 BW6 C02 C01 DOUB Y N 17 BW6 C20 N21 SING Y N 18 BW6 C09 O11 DOUB N N 19 BW6 C09 N10 SING N N 20 BW6 C05 N10 SING N N 21 BW6 C05 C06 DOUB Y N 22 BW6 N10 C12 SING N N 23 BW6 C01 C06 SING Y N 24 BW6 C12 H1 SING N N 25 BW6 C12 H2 SING N N 26 BW6 C12 H3 SING N N 27 BW6 C14 H4 SING N N 28 BW6 C16 H5 SING N N 29 BW6 C16 H6 SING N N 30 BW6 C18 H7 SING N N 31 BW6 C19 H8 SING N N 32 BW6 C20 H9 SING N N 33 BW6 C01 H10 SING N N 34 BW6 C03 H11 SING N N 35 BW6 C06 H12 SING N N 36 BW6 C08 H13 SING N N 37 BW6 C13 H14 SING N N 38 BW6 C13 H15 SING N N 39 BW6 C13 H16 SING N N 40 BW6 C17 H17 SING N N 41 BW6 C17 H18 SING N N 42 BW6 N21 H19 SING N N 43 # # 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 BW6 InChI InChI 1.03 "InChI=1S/C17H19N3O/c1-11-17(21)19(2)15-8-5-12(14-4-3-9-18-14)10-16(15)20(11)13-6-7-13/h3-5,8-11,13,18H,6-7H2,1-2H3/t11-/m1/s1" BW6 InChIKey InChI 1.03 ZSPWREXVPNMKQP-LLVKDONJSA-N BW6 SMILES_CANONICAL CACTVS 3.385 "C[C@H]1N(C2CC2)c3cc(ccc3N(C)C1=O)c4[nH]ccc4" BW6 SMILES CACTVS 3.385 "C[CH]1N(C2CC2)c3cc(ccc3N(C)C1=O)c4[nH]ccc4" BW6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]1C(=O)N(c2ccc(cc2N1C3CC3)c4ccc[nH]4)C" BW6 SMILES "OpenEye OEToolkits" 2.0.6 "CC1C(=O)N(c2ccc(cc2N1C3CC3)c4ccc[nH]4)C" # _pdbx_chem_comp_identifier.comp_id BW6 _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 "(3~{R})-4-cyclopropyl-1,3-dimethyl-6-(1~{H}-pyrrol-2-yl)-3~{H}-quinoxalin-2-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BW6 "Create component" 2019-03-14 PDBJ BW6 "Initial release" 2020-02-26 RCSB ##