data_AM8 # _chem_comp.id AM8 _chem_comp.name "N-(3-chlorophenyl)-N-methyl-2-oxo-3-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methyl]-2H-indole-5-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H22 Cl N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-10-03 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 455.957 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AM8 _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 2RFS _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 AM8 CAA CAA C 0 1 N N N 19.525 6.309 62.031 6.877 -0.635 -1.232 CAA AM8 1 AM8 CAC CAC C 0 1 Y N N 20.597 7.070 61.214 5.404 -0.814 -0.972 CAC AM8 2 AM8 CAD CAD C 0 1 Y N N 20.424 8.221 60.463 4.758 -0.705 0.276 CAD AM8 3 AM8 CAE CAE C 0 1 N N N 19.086 8.948 60.267 5.414 -0.388 1.595 CAE AM8 4 AM8 CAF CAF C 0 1 Y N N 21.945 6.762 61.121 4.460 -1.102 -1.891 CAF AM8 5 AM8 CAG CAG C 0 1 N N N 22.639 5.572 61.787 4.696 -1.305 -3.366 CAG AM8 6 AM8 NAH NAH N 0 1 Y N N 22.556 7.659 60.343 3.256 -1.180 -1.256 NAH AM8 7 AM8 CAI CAI C 0 1 Y N N 21.669 8.572 59.920 3.445 -0.936 0.072 CAI AM8 8 AM8 CAJ CAJ C 0 1 N N N 21.809 9.694 59.095 2.372 -0.925 1.130 CAJ AM8 9 AM8 CAK CAK C 0 1 N N N 23.012 10.175 58.559 1.891 0.487 1.344 CAK AM8 10 AM8 CAL CAL C 0 1 N N N 23.173 11.415 57.949 0.806 1.092 0.758 CAL AM8 11 AM8 CAM CAM C 0 1 N N N 22.312 12.484 57.700 -0.213 0.668 -0.202 CAM AM8 12 AM8 CAN CAN C 0 1 N N N 24.253 9.553 58.496 2.497 1.525 2.247 CAN AM8 13 AM8 OAO OAO O 0 1 N N N 24.533 8.437 58.921 3.478 1.373 2.947 OAO AM8 14 AM8 NAP NAP N 0 1 N N N 25.127 10.357 57.897 1.774 2.639 2.149 NAP AM8 15 AM8 CAQ CAQ C 0 1 N N N 24.512 11.489 57.548 0.753 2.472 1.289 CAQ AM8 16 AM8 CAR CAR C 0 1 N N N 24.978 12.636 56.904 -0.267 3.309 0.847 CAR AM8 17 AM8 CAS CAS C 0 1 N N N 24.111 13.703 56.655 -1.200 2.852 -0.064 CAS AM8 18 AM8 CAT CAT C 0 1 N N N 22.778 13.632 57.059 -1.175 1.556 -0.575 CAT AM8 19 AM8 SAU SAU S 0 1 N N N 21.672 14.967 56.738 -2.405 1.060 -1.734 SAU AM8 20 AM8 OAV OAV O 0 1 N N N 21.075 15.478 58.015 -2.617 2.171 -2.594 OAV AM8 21 AM8 OAW OAW O 0 1 N N N 22.407 16.068 56.027 -2.020 -0.224 -2.204 OAW AM8 22 AM8 NAX NAX N 0 1 N N N 20.481 14.382 55.802 -3.815 0.846 -0.891 NAX AM8 23 AM8 CBE CBE C 0 1 N N N 20.538 14.599 54.347 -4.944 1.754 -1.109 CBE AM8 24 AM8 CAY CAY C 0 1 Y N N 19.498 13.669 56.362 -3.928 -0.200 0.027 CAY AM8 25 AM8 CAZ CAZ C 0 1 Y N N 19.442 12.306 56.095 -3.150 -1.342 -0.120 CAZ AM8 26 AM8 CBA CBA C 0 1 Y N N 18.450 11.524 56.663 -3.264 -2.375 0.790 CBA AM8 27 AM8 CLBM CLBM CL 0 0 N N N 18.436 9.843 56.287 -2.293 -3.803 0.608 CLBM AM8 28 AM8 CBB CBB C 0 1 Y N N 17.496 12.091 57.509 -4.151 -2.273 1.848 CBB AM8 29 AM8 CBC CBC C 0 1 Y N N 17.549 13.458 57.789 -4.926 -1.137 1.996 CBC AM8 30 AM8 CBD CBD C 0 1 Y N N 18.550 14.247 57.215 -4.813 -0.099 1.092 CBD AM8 31 AM8 HAA1 1HAA H 0 0 N N N 19.899 6.128 63.050 7.384 -1.594 -1.129 HAA1 AM8 32 AM8 HAA2 2HAA H 0 0 N N N 18.606 6.911 62.080 7.024 -0.254 -2.243 HAA2 AM8 33 AM8 HAA3 3HAA H 0 0 N N N 19.308 5.347 61.544 7.290 0.073 -0.513 HAA3 AM8 34 AM8 HAE1 1HAE H 0 0 N N N 18.616 9.122 61.246 5.422 0.691 1.747 HAE1 AM8 35 AM8 HAE2 2HAE H 0 0 N N N 19.263 9.913 59.769 4.857 -0.865 2.401 HAE2 AM8 36 AM8 HAE3 3HAE H 0 0 N N N 18.421 8.330 59.646 6.438 -0.762 1.591 HAE3 AM8 37 AM8 HAG1 1HAG H 0 0 N N N 22.806 4.780 61.042 4.902 -2.357 -3.560 HAG1 AM8 38 AM8 HAG2 2HAG H 0 0 N N N 23.606 5.896 62.200 3.809 -1.000 -3.921 HAG2 AM8 39 AM8 HAG3 3HAG H 0 0 N N N 22.005 5.185 62.598 5.548 -0.703 -3.683 HAG3 AM8 40 AM8 HNAH HNAH H 0 0 N N N 23.529 7.651 60.111 2.406 -1.375 -1.679 HNAH AM8 41 AM8 HAJ1 1HAJ H 0 0 N N N 21.429 10.528 59.703 1.538 -1.548 0.807 HAJ1 AM8 42 AM8 HAJ2 2HAJ H 0 0 N N N 21.313 9.334 58.182 2.777 -1.316 2.063 HAJ2 AM8 43 AM8 HAM HAM H 0 1 N N N 21.278 12.422 58.005 -0.201 -0.333 -0.608 HAM AM8 44 AM8 HAR HAR H 0 1 N N N 26.012 12.699 56.597 -0.331 4.321 1.218 HAR AM8 45 AM8 HAS HAS H 0 1 N N N 24.474 14.585 56.148 -1.981 3.524 -0.390 HAS AM8 46 AM8 HBE1 1HBE H 0 0 N N N 20.552 15.679 54.137 -4.872 2.595 -0.419 HBE1 AM8 47 AM8 HBE2 2HBE H 0 0 N N N 21.450 14.135 53.943 -4.921 2.124 -2.134 HBE2 AM8 48 AM8 HBE3 3HBE H 0 0 N N N 19.655 14.145 53.874 -5.878 1.220 -0.936 HBE3 AM8 49 AM8 HAZ HAZ H 0 1 N N N 20.175 11.855 55.442 -2.458 -1.422 -0.946 HAZ AM8 50 AM8 HBB HBB H 0 1 N N N 16.722 11.477 57.944 -4.238 -3.082 2.558 HBB AM8 51 AM8 HBC HBC H 0 1 N N N 16.819 13.905 58.447 -5.618 -1.061 2.822 HBC AM8 52 AM8 HBD HBD H 0 1 N N N 18.592 15.305 57.430 -5.416 0.789 1.211 HBD AM8 53 # 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 AM8 CBE NAX SING N N 1 AM8 NAX CAY SING N N 2 AM8 NAX SAU SING N N 3 AM8 OAW SAU DOUB N N 4 AM8 CAZ CAY DOUB Y N 5 AM8 CAZ CBA SING Y N 6 AM8 CLBM CBA SING N N 7 AM8 CAY CBD SING Y N 8 AM8 CAS CAR DOUB N N 9 AM8 CAS CAT SING N N 10 AM8 CBA CBB DOUB Y N 11 AM8 SAU CAT SING N N 12 AM8 SAU OAV DOUB N N 13 AM8 CAR CAQ SING N N 14 AM8 CAT CAM DOUB N N 15 AM8 CBD CBC DOUB Y N 16 AM8 CBB CBC SING Y N 17 AM8 CAQ NAP DOUB N N 18 AM8 CAQ CAL SING N N 19 AM8 CAM CAL SING N N 20 AM8 NAP CAN SING N N 21 AM8 CAL CAK DOUB N N 22 AM8 CAN CAK SING N N 23 AM8 CAN OAO DOUB N N 24 AM8 CAK CAJ SING N N 25 AM8 CAJ CAI SING N N 26 AM8 CAI NAH SING Y N 27 AM8 CAI CAD DOUB Y N 28 AM8 CAE CAD SING N N 29 AM8 NAH CAF SING Y N 30 AM8 CAD CAC SING Y N 31 AM8 CAF CAC DOUB Y N 32 AM8 CAF CAG SING N N 33 AM8 CAC CAA SING N N 34 AM8 CAA HAA1 SING N N 35 AM8 CAA HAA2 SING N N 36 AM8 CAA HAA3 SING N N 37 AM8 CAE HAE1 SING N N 38 AM8 CAE HAE2 SING N N 39 AM8 CAE HAE3 SING N N 40 AM8 CAG HAG1 SING N N 41 AM8 CAG HAG2 SING N N 42 AM8 CAG HAG3 SING N N 43 AM8 NAH HNAH SING N N 44 AM8 CAJ HAJ1 SING N N 45 AM8 CAJ HAJ2 SING N N 46 AM8 CAM HAM SING N N 47 AM8 CAR HAR SING N N 48 AM8 CAS HAS SING N N 49 AM8 CBE HBE1 SING N N 50 AM8 CBE HBE2 SING N N 51 AM8 CBE HBE3 SING N N 52 AM8 CAZ HAZ SING N N 53 AM8 CBB HBB SING N N 54 AM8 CBC HBC SING N N 55 AM8 CBD HBD SING N N 56 # 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 AM8 SMILES ACDLabs 10.04 "Clc1cccc(c1)N(C)S(=O)(=O)C4=CC=2C(=NC(=O)C=2Cc3c(c(c(n3)C)C)C)C=C4" AM8 SMILES_CANONICAL CACTVS 3.341 "CN(c1cccc(Cl)c1)[S](=O)(=O)C2=CC3=C(Cc4[nH]c(C)c(C)c4C)C(=O)N=C3C=C2" AM8 SMILES CACTVS 3.341 "CN(c1cccc(Cl)c1)[S](=O)(=O)C2=CC3=C(Cc4[nH]c(C)c(C)c4C)C(=O)N=C3C=C2" AM8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c(c([nH]c1C)CC2=C3C=C(C=CC3=NC2=O)S(=O)(=O)N(C)c4cccc(c4)Cl)C" AM8 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c(c([nH]c1C)CC2=C3C=C(C=CC3=NC2=O)S(=O)(=O)N(C)c4cccc(c4)Cl)C" AM8 InChI InChI 1.03 "InChI=1S/C23H22ClN3O3S/c1-13-14(2)22(25-15(13)3)12-20-19-11-18(8-9-21(19)26-23(20)28)31(29,30)27(4)17-7-5-6-16(24)10-17/h5-11,25H,12H2,1-4H3" AM8 InChIKey InChI 1.03 YMJLSOJLEXWATP-UHFFFAOYSA-N # 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 AM8 "SYSTEMATIC NAME" ACDLabs 10.04 "N-(3-chlorophenyl)-N-methyl-2-oxo-3-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methyl]-2H-indole-5-sulfonamide" AM8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-(3-chlorophenyl)-N-methyl-2-oxo-3-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methyl]indole-5-sulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AM8 "Create component" 2007-10-03 RCSB AM8 "Modify aromatic_flag" 2011-06-04 RCSB AM8 "Modify descriptor" 2011-06-04 RCSB #