data_KCT # _chem_comp.id KCT _chem_comp.name "(5S)-7-oxo-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H13 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-05-09 _chem_comp.pdbx_modified_date 2012-08-03 _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 355.346 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KCT _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 4EIQ _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 KCT O27 O27 O 0 1 N N N 22.816 -25.009 19.347 -3.416 2.459 0.472 O27 KCT 1 KCT C25 C25 C 0 1 N N N 22.539 -25.562 18.248 -2.086 2.604 0.582 C25 KCT 2 KCT O26 O26 O 0 1 N N N 23.017 -26.668 17.918 -1.608 3.032 1.606 O26 KCT 3 KCT C7 C7 C 0 1 N N S 21.603 -24.840 17.327 -1.189 2.234 -0.571 C7 KCT 4 KCT N6 N6 N 0 1 N N N 22.356 -23.757 16.669 -0.053 3.159 -0.644 N6 KCT 5 KCT C22 C22 C 0 1 Y N N 21.017 -25.590 16.189 -0.602 0.862 -0.352 C22 KCT 6 KCT C21 C21 C 0 1 Y N N 20.159 -26.766 16.108 -1.165 -0.400 -0.205 C21 KCT 7 KCT C20 C20 C 0 1 Y N N 19.560 -27.634 17.013 -2.557 -0.891 -0.205 C20 KCT 8 KCT C8 C8 C 0 1 Y N N 19.598 -27.644 18.429 -3.793 -0.266 -0.352 C8 KCT 9 KCT C9 C9 C 0 1 Y N N 18.872 -28.645 19.127 -4.949 -1.016 -0.304 C9 KCT 10 KCT C10 C10 C 0 1 Y N N 18.119 -29.620 18.413 -4.884 -2.387 -0.110 C10 KCT 11 KCT C11 C11 C 0 1 Y N N 18.090 -29.604 16.994 -3.667 -3.018 0.037 C11 KCT 12 KCT C19 C19 C 0 1 Y N N 18.811 -28.608 16.287 -2.489 -2.278 -0.009 C19 KCT 13 KCT N12 N12 N 0 1 Y N N 18.962 -28.336 14.954 -1.159 -2.637 0.106 N12 KCT 14 KCT C18 C18 C 0 1 Y N N 19.758 -27.237 14.848 -0.350 -1.525 -0.008 C18 KCT 15 KCT C17 C17 C 0 1 Y N N 20.126 -26.624 13.635 1.043 -1.372 0.038 C17 KCT 16 KCT C16 C16 C 0 1 Y N N 20.925 -25.500 13.608 1.605 -0.103 -0.110 C16 KCT 17 KCT C23 C23 C 0 1 Y N N 21.384 -24.987 14.966 0.778 1.026 -0.306 C23 KCT 18 KCT C5 C5 C 0 1 N N N 22.238 -23.831 15.328 1.082 2.456 -0.490 C5 KCT 19 KCT O24 O24 O 0 1 N N N 22.795 -23.002 14.503 2.201 2.932 -0.502 O24 KCT 20 KCT N13 N13 N 0 1 Y N N 19.762 -27.007 12.381 2.067 -2.287 0.216 N13 KCT 21 KCT C14 C14 C 0 1 Y N N 20.311 -26.130 11.469 3.290 -1.646 0.187 C14 KCT 22 KCT C15 C15 C 0 1 Y N N 21.054 -25.165 12.187 3.064 -0.275 -0.014 C15 KCT 23 KCT C1 C1 C 0 1 Y N N 20.256 -26.033 10.050 4.597 -2.109 0.317 C1 KCT 24 KCT C2 C2 C 0 1 Y N N 20.934 -24.984 9.380 5.651 -1.226 0.246 C2 KCT 25 KCT C3 C3 C 0 1 Y N N 21.675 -24.026 10.124 5.426 0.128 0.047 C3 KCT 26 KCT C4 C4 C 0 1 Y N N 21.740 -24.112 11.546 4.141 0.607 -0.084 C4 KCT 27 KCT H1 H1 H 0 1 N N N 23.415 -25.560 19.837 -3.950 2.710 1.238 H1 KCT 28 KCT H2 H2 H 0 1 N N N 20.789 -24.401 17.923 -1.751 2.257 -1.505 H2 KCT 29 KCT H3 H3 H 0 1 N N N 22.884 -23.060 17.153 -0.111 4.118 -0.781 H3 KCT 30 KCT H4 H4 H 0 1 N N N 20.169 -26.903 18.968 -3.846 0.802 -0.503 H4 KCT 31 KCT H5 H5 H 0 1 N N N 18.891 -28.667 20.207 -5.908 -0.534 -0.418 H5 KCT 32 KCT H6 H6 H 0 1 N N N 17.567 -30.375 18.954 -5.795 -2.966 -0.073 H6 KCT 33 KCT H7 H7 H 0 1 N N N 17.521 -30.347 16.455 -3.628 -4.087 0.188 H7 KCT 34 KCT H8 H8 H 0 1 N N N 18.561 -28.851 14.196 -0.839 -3.542 0.247 H8 KCT 35 KCT H9 H9 H 0 1 N N N 19.190 -27.796 12.157 1.944 -3.241 0.342 H9 KCT 36 KCT H10 H10 H 0 1 N N N 19.696 -26.761 9.482 4.784 -3.162 0.472 H10 KCT 37 KCT H11 H11 H 0 1 N N N 20.888 -24.913 8.303 6.663 -1.591 0.347 H11 KCT 38 KCT H12 H12 H 0 1 N N N 22.191 -23.229 9.610 6.262 0.811 -0.005 H12 KCT 39 KCT H13 H13 H 0 1 N N N 22.301 -23.388 12.119 3.969 1.662 -0.239 H13 KCT 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 KCT C2 C1 DOUB Y N 1 KCT C2 C3 SING Y N 2 KCT C1 C14 SING Y N 3 KCT C3 C4 DOUB Y N 4 KCT C14 C15 DOUB Y N 5 KCT C14 N13 SING Y N 6 KCT C4 C15 SING Y N 7 KCT C15 C16 SING Y N 8 KCT N13 C17 SING Y N 9 KCT C16 C17 DOUB Y N 10 KCT C16 C23 SING Y N 11 KCT C17 C18 SING Y N 12 KCT O24 C5 DOUB N N 13 KCT C18 N12 SING Y N 14 KCT C18 C21 DOUB Y N 15 KCT N12 C19 SING Y N 16 KCT C23 C5 SING N N 17 KCT C23 C22 DOUB Y N 18 KCT C5 N6 SING N N 19 KCT C21 C22 SING Y N 20 KCT C21 C20 SING Y N 21 KCT C22 C7 SING N N 22 KCT C19 C11 DOUB Y N 23 KCT C19 C20 SING Y N 24 KCT N6 C7 SING N N 25 KCT C11 C10 SING Y N 26 KCT C20 C8 DOUB Y N 27 KCT C7 C25 SING N N 28 KCT O26 C25 DOUB N N 29 KCT C25 O27 SING N N 30 KCT C10 C9 DOUB Y N 31 KCT C8 C9 SING Y N 32 KCT O27 H1 SING N N 33 KCT C7 H2 SING N N 34 KCT N6 H3 SING N N 35 KCT C8 H4 SING N N 36 KCT C9 H5 SING N N 37 KCT C10 H6 SING N N 38 KCT C11 H7 SING N N 39 KCT N12 H8 SING N N 40 KCT N13 H9 SING N N 41 KCT C1 H10 SING N N 42 KCT C2 H11 SING N N 43 KCT C3 H12 SING N N 44 KCT C4 H13 SING N N 45 # 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 KCT SMILES ACDLabs 12.01 "O=C(O)C6c5c2c1ccccc1nc2c4nc3ccccc3c4c5C(=O)N6" KCT InChI InChI 1.03 "InChI=1S/C21H13N3O3/c25-20-16-14-10-6-2-4-8-12(10)23-18(14)17-13(15(16)19(24-20)21(26)27)9-5-1-3-7-11(9)22-17/h1-8,19,22-23H,(H,24,25)(H,26,27)/t19-/m0/s1" KCT InChIKey InChI 1.03 LYSTWLDKIFYXOG-IBGZPJMESA-N KCT SMILES_CANONICAL CACTVS 3.370 "OC(=O)[C@H]1NC(=O)c2c1c3c([nH]c4ccccc34)c5[nH]c6ccccc6c25" KCT SMILES CACTVS 3.370 "OC(=O)[CH]1NC(=O)c2c1c3c([nH]c4ccccc34)c5[nH]c6ccccc6c25" KCT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c3c4c(c5c6ccccc6[nH]c5c3[nH]2)C(=O)N[C@@H]4C(=O)O" KCT SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c3c4c(c5c6ccccc6[nH]c5c3[nH]2)C(=O)NC4C(=O)O" # 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 KCT "SYSTEMATIC NAME" ACDLabs 12.01 "(5S)-7-oxo-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5-carboxylic 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 KCT "Create component" 2012-05-09 RCSB #