data_9NG # _chem_comp.id 9NG _chem_comp.name "5-bromo-1-{[4-(1H-tetrazol-5-yl)phenyl]methyl}-1'-(thiophene-2-sulfonyl)spiro[indole-3,4'-piperidin]-2(1H)-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H21 Br N6 O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-19 _chem_comp.pdbx_modified_date 2023-05-25 _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 585.496 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9NG _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 5Q1E _chem_comp.pdbx_subcomponent_list ? _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 9NG C4 C1 C 0 1 N N N 41.265 13.421 2.083 -0.812 -0.001 0.931 C4 9NG 1 9NG C5 C2 C 0 1 Y N N 41.602 13.499 0.621 -0.388 -1.436 0.737 C5 9NG 2 9NG C6 C3 C 0 1 Y N N 40.547 14.103 -0.061 0.850 -1.560 1.356 C6 9NG 3 9NG C7 C4 C 0 1 Y N N 42.591 11.959 7.246 -4.909 1.948 -0.664 C7 9NG 4 9NG C15 C5 C 0 1 N N N 40.999 11.781 2.452 -0.975 0.693 -0.418 C15 9NG 5 9NG C17 C6 C 0 1 N N N 38.255 15.081 0.486 2.490 -0.134 2.641 C17 9NG 6 9NG C20 C7 C 0 1 Y N N 40.594 14.280 -1.444 1.492 -2.796 1.337 C20 9NG 7 9NG C21 C8 C 0 1 Y N N 37.275 19.257 0.387 5.541 1.069 -0.104 C21 9NG 8 9NG C24 C9 C 0 1 N N N 41.035 11.486 3.929 -1.341 2.164 -0.194 C24 9NG 9 9NG C26 C10 C 0 1 Y N N 43.373 12.850 7.928 -5.854 1.186 -0.113 C26 9NG 10 9NG C28 C11 C 0 1 Y N N 42.755 13.213 9.157 -6.545 0.380 -1.002 C28 9NG 11 9NG BR36 BR1 BR 0 0 N N N 44.265 12.623 -2.409 -1.130 -5.220 -0.764 BR36 9NG 12 9NG C31 C12 C 0 1 Y N N 42.751 13.229 -1.452 -0.329 -3.738 0.095 C31 9NG 13 9NG C33 C13 C 0 1 Y N N 41.712 13.830 -2.143 0.903 -3.874 0.710 C33 9NG 14 9NG N2 N1 N 0 1 N N N 39.552 14.480 0.852 1.235 -0.340 1.915 N2 9NG 15 9NG C32 C14 C 0 1 Y N N 37.983 16.544 0.496 3.566 0.290 1.674 C32 9NG 16 9NG C34 C15 C 0 1 Y N N 38.688 17.477 1.243 3.764 1.634 1.411 C34 9NG 17 9NG C30 C16 C 0 1 Y N N 38.340 18.829 1.190 4.747 2.028 0.526 C30 9NG 18 9NG C29 C17 C 0 1 Y N N 36.576 18.310 -0.345 5.335 -0.284 0.166 C29 9NG 19 9NG C35 C18 C 0 1 Y N N 36.924 16.985 -0.285 4.349 -0.666 1.052 C35 9NG 20 9NG C12 C19 C 0 1 Y N N 36.865 20.669 0.300 6.593 1.486 -1.058 C12 9NG 21 9NG N11 N2 N 0 1 Y N N 37.037 21.593 1.226 7.433 0.668 -1.739 N11 9NG 22 9NG N8 N3 N 0 1 Y N N 36.501 22.733 0.725 8.239 1.525 -2.509 N8 9NG 23 9NG N10 N4 N 0 1 Y N N 36.014 22.530 -0.457 7.853 2.728 -2.255 N10 9NG 24 9NG N13 N5 N 0 1 Y N N 36.233 21.232 -0.736 6.885 2.720 -1.411 N13 9NG 25 9NG C3 C20 C 0 1 N N N 39.890 14.105 2.132 0.319 0.624 1.711 C3 9NG 26 9NG O22 O1 O 0 1 N N N 39.213 14.282 3.128 0.389 1.776 2.083 O22 9NG 27 9NG N9 N6 N 0 1 N N N 42.268 12.058 4.476 -2.522 2.228 0.678 N9 9NG 28 9NG C25 C21 C 0 1 N N N 42.244 13.544 4.498 -2.485 1.532 1.972 C25 9NG 29 9NG C14 C22 C 0 1 N N N 42.295 14.080 3.059 -2.110 0.066 1.731 C14 9NG 30 9NG S1 S1 S 0 1 N N N 42.990 11.275 5.707 -3.870 3.070 0.212 S1 9NG 31 9NG O18 O2 O 0 1 N N N 44.398 11.449 5.529 -3.433 4.035 -0.735 O18 9NG 32 9NG O19 O3 O 0 1 N N N 42.464 9.945 5.722 -4.563 3.410 1.405 O19 9NG 33 9NG C27 C23 C 0 1 Y N N 41.582 12.613 9.358 -6.160 0.487 -2.274 C27 9NG 34 9NG S16 S2 S 0 1 Y N N 41.147 11.574 8.079 -4.851 1.656 -2.398 S16 9NG 35 9NG C23 C24 C 0 1 Y N N 42.718 13.049 -0.079 -0.975 -2.513 0.111 C23 9NG 36 9NG H2 H2 H 0 1 N N N 41.778 11.182 1.958 -0.038 0.633 -0.973 H2 9NG 37 9NG H3 H3 H 0 1 N N N 40.012 11.492 2.063 -1.766 0.204 -0.986 H3 9NG 38 9NG H5 H5 H 0 1 N N N 38.051 14.747 -0.542 2.352 0.642 3.394 H5 9NG 39 9NG H6 H6 H 0 1 N N N 37.517 14.636 1.169 2.786 -1.063 3.128 H6 9NG 40 9NG H7 H7 H 0 1 N N N 39.777 14.758 -1.964 2.455 -2.911 1.814 H7 9NG 41 9NG H8 H8 H 0 1 N N N 40.162 11.940 4.422 -0.507 2.680 0.282 H8 9NG 42 9NG H9 H9 H 0 1 N N N 41.024 10.398 4.093 -1.568 2.634 -1.151 H9 9NG 43 9NG H10 H10 H 0 1 N N N 44.325 13.225 7.582 -6.065 1.196 0.946 H10 9NG 44 9NG H11 H11 H 0 1 N N N 43.194 13.907 9.859 -7.336 -0.286 -0.688 H11 9NG 45 9NG H12 H12 H 0 1 N N N 41.768 13.949 -3.215 1.406 -4.830 0.698 H12 9NG 46 9NG H13 H13 H 0 1 N N N 39.509 17.157 1.868 3.149 2.375 1.898 H13 9NG 47 9NG H14 H14 H 0 1 N N N 38.896 19.549 1.772 4.902 3.078 0.322 H14 9NG 48 9NG H15 H15 H 0 1 N N N 35.750 18.619 -0.968 5.946 -1.031 -0.319 H15 9NG 49 9NG H16 H16 H 0 1 N N N 36.359 16.266 -0.860 4.189 -1.713 1.261 H16 9NG 50 9NG H17 H17 H 0 1 N N N 37.474 21.476 2.118 7.470 -0.301 -1.702 H17 9NG 51 9NG H18 H18 H 0 1 N N N 41.320 13.888 4.985 -1.740 1.999 2.616 H18 9NG 52 9NG H19 H19 H 0 1 N N N 43.114 13.916 5.059 -3.466 1.586 2.444 H19 9NG 53 9NG H20 H20 H 0 1 N N N 43.306 13.903 2.662 -2.907 -0.426 1.173 H20 9NG 54 9NG H21 H21 H 0 1 N N N 42.097 15.162 3.088 -1.973 -0.436 2.688 H21 9NG 55 9NG H22 H22 H 0 1 N N N 40.973 12.768 10.236 -6.584 -0.062 -3.102 H22 9NG 56 9NG H23 H23 H 0 1 N N N 43.538 12.571 0.436 -1.937 -2.402 -0.367 H23 9NG 57 # 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 9NG C4 C5 SING N N 1 9NG C4 C3 SING N N 2 9NG C4 C14 SING N N 3 9NG C5 C6 DOUB Y N 4 9NG C5 C23 SING Y N 5 9NG C6 C20 SING Y N 6 9NG C6 N2 SING N N 7 9NG C7 C26 DOUB Y N 8 9NG C7 S1 SING N N 9 9NG C7 S16 SING Y N 10 9NG C15 C24 SING N N 11 9NG C17 N2 SING N N 12 9NG C17 C32 SING N N 13 9NG C20 C33 DOUB Y N 14 9NG C21 C30 DOUB Y N 15 9NG C21 C29 SING Y N 16 9NG C21 C12 SING N N 17 9NG C24 N9 SING N N 18 9NG C26 C28 SING Y N 19 9NG C28 C27 DOUB Y N 20 9NG BR36 C31 SING N N 21 9NG C31 C33 SING Y N 22 9NG C31 C23 DOUB Y N 23 9NG N2 C3 SING N N 24 9NG C32 C34 DOUB Y N 25 9NG C32 C35 SING Y N 26 9NG C34 C30 SING Y N 27 9NG C29 C35 DOUB Y N 28 9NG C12 N11 SING Y N 29 9NG C12 N13 DOUB Y N 30 9NG N11 N8 SING Y N 31 9NG N8 N10 DOUB Y N 32 9NG N10 N13 SING Y N 33 9NG C3 O22 DOUB N N 34 9NG N9 C25 SING N N 35 9NG N9 S1 SING N N 36 9NG C25 C14 SING N N 37 9NG S1 O18 DOUB N N 38 9NG S1 O19 DOUB N N 39 9NG C27 S16 SING Y N 40 9NG C15 H2 SING N N 41 9NG C15 H3 SING N N 42 9NG C17 H5 SING N N 43 9NG C17 H6 SING N N 44 9NG C20 H7 SING N N 45 9NG C24 H8 SING N N 46 9NG C24 H9 SING N N 47 9NG C26 H10 SING N N 48 9NG C28 H11 SING N N 49 9NG C33 H12 SING N N 50 9NG C34 H13 SING N N 51 9NG C30 H14 SING N N 52 9NG C29 H15 SING N N 53 9NG C35 H16 SING N N 54 9NG N11 H17 SING N N 55 9NG C25 H18 SING N N 56 9NG C25 H19 SING N N 57 9NG C14 H20 SING N N 58 9NG C14 H21 SING N N 59 9NG C27 H22 SING N N 60 9NG C23 H23 SING N N 61 9NG C15 C4 SING N N 62 # 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 9NG SMILES ACDLabs 12.01 "O=S(=O)(N1CCC2(CC1)c1cc(Br)ccc1N(Cc1ccc(cc1)c1nnn[NH]1)C2=O)c1cccs1" 9NG InChI InChI 1.06 "InChI=1S/C24H21BrN6O3S2/c25-18-7-8-20-19(14-18)24(9-11-30(12-10-24)36(33,34)21-2-1-13-35-21)23(32)31(20)15-16-3-5-17(6-4-16)22-26-28-29-27-22/h1-8,13-14H,9-12,15H2,(H,26,27,28,29)" 9NG InChIKey InChI 1.06 PDMCUTCDLHMYSW-UHFFFAOYSA-N 9NG SMILES_CANONICAL CACTVS 3.385 "Brc1ccc2N(Cc3ccc(cc3)c4[nH]nnn4)C(=O)C5(CCN(CC5)[S](=O)(=O)c6sccc6)c2c1" 9NG SMILES CACTVS 3.385 "Brc1ccc2N(Cc3ccc(cc3)c4[nH]nnn4)C(=O)C5(CCN(CC5)[S](=O)(=O)c6sccc6)c2c1" 9NG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(sc1)S(=O)(=O)N2CCC3(CC2)c4cc(ccc4N(C3=O)Cc5ccc(cc5)c6[nH]nnn6)Br" 9NG SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(sc1)S(=O)(=O)N2CCC3(CC2)c4cc(ccc4N(C3=O)Cc5ccc(cc5)c6[nH]nnn6)Br" # 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 9NG "SYSTEMATIC NAME" ACDLabs 12.01 "5-bromo-1-{[4-(1H-tetrazol-5-yl)phenyl]methyl}-1'-(thiophene-2-sulfonyl)spiro[indole-3,4'-piperidin]-2(1H)-one" 9NG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-bromanyl-1-[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]methyl]-1'-thiophen-2-ylsulfonyl-spiro[indole-3,4'-piperidine]-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 9NG "Create component" 2017-05-19 RCSB 9NG "Initial release" 2017-07-05 RCSB #