data_P91 # _chem_comp.id P91 _chem_comp.name "8-bromo-4-(2-chlorophenyl)-N-(2-hydroxyethyl)-6-methyl-1,3-dioxo-1,2,3,6-tetrahydropyrrolo[3,4-e]indole-7-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H15 Br Cl N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-04-10 _chem_comp.pdbx_modified_date 2011-06-04 _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 476.708 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P91 _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 3CQE _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 P91 C1 C1 C 0 1 Y N N 2.597 52.702 26.648 -1.179 -1.555 -0.154 C1 P91 1 P91 C2 C2 C 0 1 Y N N 3.035 52.990 27.954 -2.265 -0.758 0.194 C2 P91 2 P91 C3 C3 C 0 1 Y N N 4.356 53.393 28.195 -2.085 0.612 0.437 C3 P91 3 P91 C4 C4 C 0 1 Y N N 5.216 53.553 27.123 -0.807 1.181 0.331 C4 P91 4 P91 C5 C5 C 0 1 N N N 6.454 53.959 27.690 -0.972 2.614 0.646 C5 P91 5 P91 C6 C6 C 0 1 N N N 5.150 53.697 29.333 -2.990 1.714 0.815 C6 P91 6 P91 C7 C7 C 0 1 Y N N 2.095 52.812 29.102 -3.615 -1.357 0.307 C7 P91 7 P91 O1 O1 O 0 1 N N N 7.548 54.261 27.080 -0.086 3.444 0.660 O1 P91 8 P91 O2 O2 O 0 1 N N N 4.695 53.663 30.543 -4.186 1.616 1.003 O2 P91 9 P91 O3 O3 O 0 1 N N N 6.613 51.189 19.706 6.062 -3.277 1.419 O3 P91 10 P91 O4 O4 O 0 1 N N N 4.121 51.909 21.583 4.145 -0.416 -1.918 O4 P91 11 P91 C8 C8 C 0 1 Y N N 1.809 53.836 30.000 -4.628 -0.972 -0.572 C8 P91 12 P91 N1 N1 N 0 1 N N N 6.422 54.046 29.060 -2.269 2.845 0.917 N1 P91 13 P91 C9 C9 C 0 1 Y N N 0.904 53.593 31.050 -5.885 -1.535 -0.462 C9 P91 14 P91 C10 C10 C 0 1 Y N N 0.304 52.322 31.205 -6.139 -2.478 0.518 C10 P91 15 P91 C11 C11 C 0 1 Y N N 0.567 51.288 30.285 -5.138 -2.863 1.392 C11 P91 16 P91 C22 C22 C 0 1 N N N 4.691 52.866 22.038 3.700 -0.711 -0.826 C22 P91 17 P91 N3 N3 N 0 1 N N N 5.465 53.658 21.232 4.519 -1.197 0.127 N3 P91 18 P91 C17 C17 C 0 1 N N N 5.649 53.499 19.764 5.923 -1.476 -0.186 C17 P91 19 P91 C18 C18 C 0 1 N N N 6.859 52.599 19.435 6.627 -2.015 1.061 C18 P91 20 P91 C16 C16 C 0 1 Y N N 4.426 52.973 23.518 2.266 -0.538 -0.544 C16 P91 21 P91 C15 C15 C 0 1 Y N N 5.397 53.364 24.555 1.666 0.635 -0.206 C15 P91 22 P91 BR BR BR 0 0 N N N 7.294 53.792 24.155 2.520 2.311 -0.017 BR P91 23 P91 N2 N2 N 0 1 Y N N 3.263 52.703 24.189 1.317 -1.540 -0.582 N2 P91 24 P91 C21 C21 C 0 1 N N N 1.980 52.261 23.581 1.573 -2.945 -0.908 C21 P91 25 P91 C14 C14 C 0 1 Y N N 3.444 52.877 25.541 0.092 -1.004 -0.263 C14 P91 26 P91 C13 C13 C 0 1 Y N N 4.764 53.292 25.801 0.287 0.375 -0.020 C13 P91 27 P91 C12 C12 C 0 1 Y N N 1.473 51.536 29.246 -3.877 -2.312 1.288 C12 P91 28 P91 CL CL CL 0 0 N N N 2.533 55.465 29.864 -4.311 0.212 -1.802 CL P91 29 P91 H1 H1 H 0 1 N N N 1.591 52.340 26.494 -1.323 -2.610 -0.337 H1 P91 30 P91 HO3 HO3 H 0 1 N N N 6.559 50.713 18.886 6.461 -3.679 2.203 HO3 P91 31 P91 HN1 HN1 H 0 1 N N N 7.154 54.302 29.692 -2.636 3.711 1.155 HN1 P91 32 P91 H9 H9 H 0 1 N N N 0.665 54.385 31.744 -6.670 -1.239 -1.141 H9 P91 33 P91 H10 H10 H 0 1 N N N -0.362 52.142 32.036 -7.123 -2.915 0.601 H10 P91 34 P91 H11 H11 H 0 1 N N N 0.082 50.328 30.379 -5.343 -3.600 2.155 H11 P91 35 P91 HN3 HN3 H 0 1 N N N 5.952 54.413 21.671 4.180 -1.362 1.021 HN3 P91 36 P91 H17 H17 H 0 1 N N N 4.743 53.041 19.342 5.977 -2.218 -0.983 H17 P91 37 P91 H17A H17A H 0 0 N N N 5.831 54.493 19.330 6.412 -0.558 -0.512 H17A P91 38 P91 H18 H18 H 0 1 N N N 7.710 52.926 20.051 6.497 -1.312 1.883 H18 P91 39 P91 H18A H18A H 0 0 N N N 7.061 52.698 18.358 7.690 -2.139 0.853 H18A P91 40 P91 H21 H21 H 0 1 N N N 1.219 52.152 24.368 1.721 -3.510 0.012 H21 P91 41 P91 H21A H21A H 0 0 N N N 1.645 53.010 22.848 0.721 -3.353 -1.452 H21A P91 42 P91 H21B H21B H 0 0 N N N 2.127 51.294 23.077 2.468 -3.017 -1.527 H21B P91 43 P91 H12 H12 H 0 1 N N N 1.704 50.749 28.543 -3.096 -2.618 1.969 H12 P91 44 # 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 P91 C1 C2 DOUB Y N 1 P91 C1 C14 SING Y N 2 P91 C2 C3 SING Y N 3 P91 C2 C7 SING Y N 4 P91 C3 C4 DOUB Y N 5 P91 C3 C6 SING N N 6 P91 C4 C5 SING N N 7 P91 C4 C13 SING Y N 8 P91 C5 O1 DOUB N N 9 P91 C5 N1 SING N N 10 P91 C6 O2 DOUB N N 11 P91 C6 N1 SING N N 12 P91 C7 C8 DOUB Y N 13 P91 C7 C12 SING Y N 14 P91 O3 C18 SING N N 15 P91 O4 C22 DOUB N N 16 P91 C8 C9 SING Y N 17 P91 C8 CL SING N N 18 P91 C9 C10 DOUB Y N 19 P91 C10 C11 SING Y N 20 P91 C11 C12 DOUB Y N 21 P91 C22 N3 SING N N 22 P91 C22 C16 SING N N 23 P91 N3 C17 SING N N 24 P91 C17 C18 SING N N 25 P91 C16 C15 DOUB Y N 26 P91 C16 N2 SING Y N 27 P91 C15 BR SING N N 28 P91 C15 C13 SING Y N 29 P91 N2 C21 SING N N 30 P91 N2 C14 SING Y N 31 P91 C14 C13 DOUB Y N 32 P91 C1 H1 SING N N 33 P91 O3 HO3 SING N N 34 P91 N1 HN1 SING N N 35 P91 C9 H9 SING N N 36 P91 C10 H10 SING N N 37 P91 C11 H11 SING N N 38 P91 N3 HN3 SING N N 39 P91 C17 H17 SING N N 40 P91 C17 H17A SING N N 41 P91 C18 H18 SING N N 42 P91 C18 H18A SING N N 43 P91 C21 H21 SING N N 44 P91 C21 H21A SING N N 45 P91 C21 H21B SING N N 46 P91 C12 H12 SING N N 47 # 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 P91 SMILES ACDLabs 10.04 "Clc4ccccc4c2c1C(=O)NC(=O)c1c3c(c2)n(c(c3Br)C(=O)NCCO)C" P91 SMILES_CANONICAL CACTVS 3.341 "Cn1c2cc(c3ccccc3Cl)c4C(=O)NC(=O)c4c2c(Br)c1C(=O)NCCO" P91 SMILES CACTVS 3.341 "Cn1c2cc(c3ccccc3Cl)c4C(=O)NC(=O)c4c2c(Br)c1C(=O)NCCO" P91 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cn1c2cc(c3c(c2c(c1C(=O)NCCO)Br)C(=O)NC3=O)c4ccccc4Cl" P91 SMILES "OpenEye OEToolkits" 1.5.0 "Cn1c2cc(c3c(c2c(c1C(=O)NCCO)Br)C(=O)NC3=O)c4ccccc4Cl" P91 InChI InChI 1.03 "InChI=1S/C20H15BrClN3O4/c1-25-12-8-10(9-4-2-3-5-11(9)22)13-15(19(28)24-18(13)27)14(12)16(21)17(25)20(29)23-6-7-26/h2-5,8,26H,6-7H2,1H3,(H,23,29)(H,24,27,28)" P91 InChIKey InChI 1.03 XUAHLMVOYLUYSB-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 P91 "SYSTEMATIC NAME" ACDLabs 10.04 "8-bromo-4-(2-chlorophenyl)-N-(2-hydroxyethyl)-6-methyl-1,3-dioxo-1,2,3,6-tetrahydropyrrolo[3,4-e]indole-7-carboxamide" P91 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "8-bromo-4-(2-chlorophenyl)-N-(2-hydroxyethyl)-6-methyl-1,3-dioxo-pyrrolo[3,4-e]indole-7-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P91 "Create component" 2008-04-10 PDBJ P91 "Modify aromatic_flag" 2011-06-04 RCSB P91 "Modify descriptor" 2011-06-04 RCSB #