data_9MV # _chem_comp.id 9MV _chem_comp.name ;4-({5-bromo-2-oxo-1'-[(thiophen-2-yl)sulfonyl]spiro[indole-3,4'-piperidin]-1(2H)-yl}methyl)benzoic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H21 Br N2 O5 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 2017-06-30 _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 561.468 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9MV _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 5Q17 _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 9MV C4 C1 C 0 1 N N N -14.656 52.109 0.811 -0.402 -0.073 -0.844 C4 9MV 1 9MV C5 C2 C 0 1 Y N N -14.333 52.135 -0.659 0.165 1.315 -0.688 C5 9MV 2 9MV C6 C3 C 0 1 Y N N -14.343 53.458 -1.103 1.454 1.267 -1.209 C6 9MV 3 9MV C7 C4 C 0 1 Y N N -15.294 50.067 5.811 -4.794 -1.500 0.506 C7 9MV 4 9MV C10 C5 C 0 1 N N N -16.038 51.431 1.006 -0.741 -0.667 0.520 C10 9MV 5 9MV C13 C6 C 0 1 N N N -14.740 55.767 -0.108 3.014 -0.403 -2.283 C13 9MV 6 9MV C20 C7 C 0 1 N N N -16.386 51.129 2.452 -1.245 -2.103 0.337 C20 9MV 7 9MV C21 C8 C 0 1 Y N N -11.166 58.109 -0.707 5.690 -1.772 0.758 C21 9MV 8 9MV C22 C9 C 0 1 Y N N -14.126 49.876 6.501 -5.609 -0.677 -0.155 C22 9MV 9 9MV C26 C10 C 0 1 Y N N -12.408 58.566 -1.139 4.841 -2.674 0.113 C26 9MV 10 9MV C28 C11 C 0 1 Y N N -13.826 51.434 -2.881 0.438 3.631 -0.160 C28 9MV 11 9MV O31 O1 O 0 1 N N N -9.944 59.923 -1.638 7.359 -1.461 2.361 O31 9MV 12 9MV C12 C12 C 0 1 N N N -9.943 58.931 -0.920 6.619 -2.247 1.805 C12 9MV 13 9MV O24 O2 O 0 1 N N N -8.886 58.511 -0.281 6.644 -3.550 2.142 O24 9MV 14 9MV C32 C13 C 0 1 Y N N -13.544 57.802 -0.940 3.981 -2.225 -0.868 C32 9MV 15 9MV C29 C14 C 0 1 Y N N -13.477 56.565 -0.312 3.957 -0.885 -1.212 C29 9MV 16 9MV N2 N1 N 0 1 N N N -14.620 54.308 -0.031 1.738 -0.018 -1.674 N2 9MV 17 9MV C3 C15 C 0 1 N N N -14.814 53.604 1.123 0.706 -0.862 -1.499 C3 9MV 18 9MV O17 O3 O 0 1 N N N -15.078 54.087 2.210 0.672 -2.035 -1.808 O17 9MV 19 9MV N8 N2 N 0 1 N N N -15.292 50.340 3.044 -2.356 -2.095 -0.624 N8 9MV 20 9MV C19 C16 C 0 1 N N N -14.024 51.096 3.112 -2.148 -1.479 -1.942 C19 9MV 21 9MV C9 C17 C 0 1 N N N -13.566 51.455 1.703 -1.636 -0.048 -1.741 C9 9MV 22 9MV S1 S1 S 0 1 N N N -15.658 49.346 4.276 -3.816 -2.768 -0.230 S1 9MV 23 9MV O14 O4 O 0 1 N N N -14.808 48.205 4.146 -3.557 -3.719 0.794 O14 9MV 24 9MV O15 O5 O 0 1 N N N -17.075 49.154 4.252 -4.449 -3.101 -1.457 O15 9MV 25 9MV C25 C18 C 0 1 Y N N -14.137 50.601 7.723 -6.272 0.247 0.635 C25 9MV 26 9MV C23 C19 C 0 1 Y N N -15.276 51.295 7.914 -5.995 0.174 1.937 C23 9MV 27 9MV S11 S2 S 0 1 Y N N -16.385 51.104 6.630 -4.837 -1.120 2.222 S11 9MV 28 9MV C18 C20 C 0 1 Y N N -14.076 51.105 -1.560 -0.340 2.485 -0.168 C18 9MV 29 9MV BR34 BR1 BR 0 0 N N N -13.470 50.039 -4.120 -0.252 5.241 0.553 BR34 9MV 30 9MV C30 C21 C 0 1 Y N N -13.830 52.743 -3.328 1.721 3.595 -0.675 C30 9MV 31 9MV C16 C22 C 0 1 Y N N -14.089 53.771 -2.435 2.230 2.424 -1.198 C16 9MV 32 9MV C33 C23 C 0 1 Y N N -12.241 56.110 0.120 4.795 0.014 -0.576 C33 9MV 33 9MV C27 C24 C 0 1 Y N N -11.098 56.869 -0.073 5.661 -0.421 0.406 C27 9MV 34 9MV H1 H1 H 0 1 N N N -16.810 52.099 0.598 0.151 -0.672 1.146 H1 9MV 35 9MV H2 H2 H 0 1 N N N -16.039 50.484 0.446 -1.517 -0.068 0.996 H2 9MV 36 9MV H3 H3 H 0 1 N N N -15.196 56.109 0.833 3.450 0.459 -2.789 H3 9MV 37 9MV H4 H4 H 0 1 N N N -15.413 55.997 -0.947 2.846 -1.201 -3.006 H4 9MV 38 9MV H5 H5 H 0 1 N N N -16.507 52.070 3.008 -0.437 -2.729 -0.043 H5 9MV 39 9MV H6 H6 H 0 1 N N N -17.323 50.554 2.495 -1.592 -2.493 1.294 H6 9MV 40 9MV H7 H7 H 0 1 N N N -13.308 49.258 6.162 -5.742 -0.727 -1.226 H7 9MV 41 9MV H8 H8 H 0 1 N N N -12.485 59.523 -1.633 4.859 -3.720 0.380 H8 9MV 42 9MV H9 H9 H 0 1 N N N -8.154 59.087 -0.466 7.268 -3.813 2.832 H9 9MV 43 9MV H10 H10 H 0 1 N N N -14.500 58.174 -1.279 3.324 -2.921 -1.368 H10 9MV 44 9MV H11 H11 H 0 1 N N N -13.256 50.479 3.600 -1.412 -2.055 -2.502 H11 9MV 45 9MV H12 H12 H 0 1 N N N -14.178 52.017 3.693 -3.090 -1.459 -2.489 H12 9MV 46 9MV H13 H13 H 0 1 N N N -13.227 50.533 1.208 -2.414 0.554 -1.273 H13 9MV 47 9MV H14 H14 H 0 1 N N N -12.724 52.158 1.786 -1.375 0.383 -2.708 H14 9MV 48 9MV H15 H15 H 0 1 N N N -13.317 50.596 8.426 -6.962 0.971 0.227 H15 9MV 49 9MV H16 H16 H 0 1 N N N -15.467 51.905 8.784 -6.416 0.811 2.700 H16 9MV 50 9MV H17 H17 H 0 1 N N N -14.072 50.075 -1.236 -1.342 2.510 0.233 H17 9MV 51 9MV H18 H18 H 0 1 N N N -13.632 52.963 -4.367 2.328 4.489 -0.669 H18 9MV 52 9MV H19 H19 H 0 1 N N N -14.094 54.798 -2.768 3.233 2.403 -1.598 H19 9MV 53 9MV H20 H20 H 0 1 N N N -12.168 55.152 0.613 4.772 1.058 -0.849 H20 9MV 54 9MV H21 H21 H 0 1 N N N -10.145 56.496 0.271 6.314 0.281 0.902 H21 9MV 55 # 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 9MV BR34 C28 SING N N 1 9MV C30 C28 DOUB Y N 2 9MV C30 C16 SING Y N 3 9MV C28 C18 SING Y N 4 9MV C16 C6 DOUB Y N 5 9MV O31 C12 DOUB N N 6 9MV C18 C5 DOUB Y N 7 9MV C26 C32 DOUB Y N 8 9MV C26 C21 SING Y N 9 9MV C6 C5 SING Y N 10 9MV C6 N2 SING N N 11 9MV C32 C29 SING Y N 12 9MV C12 C21 SING N N 13 9MV C12 O24 SING N N 14 9MV C21 C27 DOUB Y N 15 9MV C5 C4 SING N N 16 9MV C29 C13 SING N N 17 9MV C29 C33 DOUB Y N 18 9MV C13 N2 SING N N 19 9MV C27 C33 SING Y N 20 9MV N2 C3 SING N N 21 9MV C4 C10 SING N N 22 9MV C4 C3 SING N N 23 9MV C4 C9 SING N N 24 9MV C10 C20 SING N N 25 9MV C3 O17 DOUB N N 26 9MV C9 C19 SING N N 27 9MV C20 N8 SING N N 28 9MV N8 C19 SING N N 29 9MV N8 S1 SING N N 30 9MV O14 S1 DOUB N N 31 9MV O15 S1 DOUB N N 32 9MV S1 C7 SING N N 33 9MV C7 C22 DOUB Y N 34 9MV C7 S11 SING Y N 35 9MV C22 C25 SING Y N 36 9MV S11 C23 SING Y N 37 9MV C25 C23 DOUB Y N 38 9MV C10 H1 SING N N 39 9MV C10 H2 SING N N 40 9MV C13 H3 SING N N 41 9MV C13 H4 SING N N 42 9MV C20 H5 SING N N 43 9MV C20 H6 SING N N 44 9MV C22 H7 SING N N 45 9MV C26 H8 SING N N 46 9MV O24 H9 SING N N 47 9MV C32 H10 SING N N 48 9MV C19 H11 SING N N 49 9MV C19 H12 SING N N 50 9MV C9 H13 SING N N 51 9MV C9 H14 SING N N 52 9MV C25 H15 SING N N 53 9MV C23 H16 SING N N 54 9MV C18 H17 SING N N 55 9MV C30 H18 SING N N 56 9MV C16 H19 SING N N 57 9MV C33 H20 SING N N 58 9MV C27 H21 SING N N 59 # 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 9MV SMILES ACDLabs 12.01 "C13(CCN(CC1)S(c2cccs2)(=O)=O)C(N(c4c3cc(Br)cc4)Cc5ccc(cc5)C(=O)O)=O" 9MV InChI InChI 1.03 "InChI=1S/C24H21BrN2O5S2/c25-18-7-8-20-19(14-18)24(9-11-26(12-10-24)34(31,32)21-2-1-13-33-21)23(30)27(20)15-16-3-5-17(6-4-16)22(28)29/h1-8,13-14H,9-12,15H2,(H,28,29)" 9MV InChIKey InChI 1.03 GNPZBVGDUWGWDJ-UHFFFAOYSA-N 9MV SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccc(CN2C(=O)C3(CCN(CC3)[S](=O)(=O)c4sccc4)c5cc(Br)ccc25)cc1" 9MV SMILES CACTVS 3.385 "OC(=O)c1ccc(CN2C(=O)C3(CCN(CC3)[S](=O)(=O)c4sccc4)c5cc(Br)ccc25)cc1" 9MV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(sc1)S(=O)(=O)N2CCC3(CC2)c4cc(ccc4N(C3=O)Cc5ccc(cc5)C(=O)O)Br" 9MV SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(sc1)S(=O)(=O)N2CCC3(CC2)c4cc(ccc4N(C3=O)Cc5ccc(cc5)C(=O)O)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 9MV "SYSTEMATIC NAME" ACDLabs 12.01 ;4-({5-bromo-2-oxo-1'-[(thiophen-2-yl)sulfonyl]spiro[indole-3,4'-piperidin]-1(2H)-yl}methyl)benzoic acid ; 9MV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 ;4-[(5-bromanyl-2-oxidanylidene-1'-thiophen-2-ylsulfonyl-spiro[indole-3,4'-piperidine]-1-yl)methyl]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 9MV "Create component" 2017-05-19 RCSB 9MV "Initial release" 2017-07-05 RCSB #