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 
# 
