data_22E # _chem_comp.id 22E _chem_comp.name "5,11-dimethyl-1-oxo-2,6-dihydro-1h-pyrido[4,3-b]carbazol-9-yl benzoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H18 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-05-31 _chem_comp.pdbx_modified_date 2012-06-15 _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 382.411 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 22E _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 4AW2 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 22E CAA CAA C 0 1 N N N 0.328 5.277 12.141 4.896 2.493 0.702 CAA 22E 1 22E CAB CAB C 0 1 N N N 2.193 10.421 13.408 1.365 -1.977 -0.903 CAB 22E 2 22E OAC OAC O 0 1 N N N 7.576 8.575 15.110 -3.096 -0.200 1.339 OAC 22E 3 22E OAD OAD O 0 1 N N N 0.193 11.216 11.662 3.437 -3.256 -0.191 OAD 22E 4 22E CAE CAE C 0 1 Y N N 10.307 10.872 18.549 -7.745 -1.350 0.022 CAE 22E 5 22E CAF CAF C 0 1 Y N N 9.093 10.515 19.136 -7.010 -1.621 1.163 CAF 22E 6 22E CAG CAG C 0 1 Y N N 10.516 10.627 17.193 -7.181 -0.629 -1.016 CAG 22E 7 22E CAH CAH C 0 1 N N N -1.476 8.535 10.287 6.296 -1.402 0.495 CAH 22E 8 22E CAI CAI C 0 1 Y N N 8.084 9.916 18.376 -5.710 -1.174 1.272 CAI 22E 9 22E CAJ CAJ C 0 1 Y N N 9.501 10.019 16.440 -5.882 -0.176 -0.920 CAJ 22E 10 22E CAK CAK C 0 1 Y N N 5.233 6.805 16.271 -1.798 2.589 -0.176 CAK 22E 11 22E CAL CAL C 0 1 N N N -0.858 7.479 10.915 5.888 -0.129 0.330 CAL 22E 12 22E CAM CAM C 0 1 Y N N 4.359 5.982 15.569 -0.562 3.165 0.052 CAM 22E 13 22E CAN CAN C 0 1 Y N N 4.131 8.645 15.183 -0.849 0.386 -0.548 CAN 22E 14 22E NAO NAO N 0 1 N N N -1.078 9.769 10.599 5.416 -2.455 0.406 NAO 22E 15 22E NAP NAP N 0 1 N N N 2.505 5.864 13.997 1.865 2.606 0.175 NAP 22E 16 22E OAQ OAQ O 0 1 N N N 5.981 9.031 16.734 -3.192 0.738 -0.670 OAQ 22E 17 22E CAR CAR C 0 1 N N N 7.263 9.046 16.216 -3.743 0.036 0.339 CAR 22E 18 22E CAS CAS C 0 1 Y N N 5.134 8.175 16.065 -1.945 1.239 -0.464 CAS 22E 19 22E CAT CAT C 0 1 Y N N 8.271 9.657 17.015 -5.135 -0.446 0.228 CAT 22E 20 22E CAU CAU C 0 1 N N N 0.792 6.589 12.448 4.015 1.360 0.240 CAU 22E 21 22E CAV CAV C 0 1 N N N 1.692 9.109 13.076 2.271 -0.803 -0.631 CAV 22E 22 22E CAW CAW C 0 1 N N N -0.065 10.010 11.502 4.190 -2.307 -0.132 CAW 22E 23 22E CAX CAX C 0 1 Y N N 3.418 6.489 14.738 0.561 2.326 -0.018 CAX 22E 24 22E CAY CAY C 0 1 N N N 0.172 7.666 11.843 4.532 0.127 -0.002 CAY 22E 25 22E CAZ CAZ C 0 1 Y N N 3.289 7.817 14.527 0.404 0.944 -0.330 CAZ 22E 26 22E CBA CBA C 0 1 N N N 1.798 6.781 13.311 2.624 1.550 0.045 CBA 22E 27 22E CBB CBB C 0 1 N N S 0.629 8.969 12.146 3.756 -0.973 -0.659 CBB 22E 28 22E CBC CBC C 0 1 N N N 2.267 8.011 13.633 1.753 0.401 -0.363 CBC 22E 29 22E HAA HAA H 0 1 N N N 0.921 4.538 12.700 5.281 3.030 -0.164 HAA 22E 30 22E HAAA HAAA H 0 0 N N N -0.731 5.187 12.424 4.314 3.175 1.323 HAAA 22E 31 22E HAAB HAAB H 0 0 N N N 0.436 5.093 11.062 5.728 2.093 1.281 HAAB 22E 32 22E HAB HAB H 0 1 N N N 3.009 10.328 14.139 1.140 -2.486 0.034 HAB 22E 33 22E HABA HABA H 0 0 N N N 2.570 10.910 12.498 0.439 -1.624 -1.356 HABA 22E 34 22E HABB HABB H 0 0 N N N 1.381 11.025 13.840 1.862 -2.669 -1.582 HABB 22E 35 22E HAE HAE H 0 1 N N N 11.081 11.336 19.142 -8.761 -1.706 -0.060 HAE 22E 36 22E HAF HAF H 0 1 N N N 8.931 10.703 20.187 -7.456 -2.183 1.970 HAF 22E 37 22E HAG HAG H 0 1 N N N 11.450 10.903 16.727 -7.760 -0.421 -1.904 HAG 22E 38 22E HAH HAH H 0 1 N N N -2.260 8.370 9.563 7.338 -1.600 0.696 HAH 22E 39 22E HAI HAI H 0 1 N N N 7.149 9.650 18.846 -5.138 -1.386 2.163 HAI 22E 40 22E HAJ HAJ H 0 1 N N N 9.669 9.824 15.391 -5.444 0.386 -1.731 HAJ 22E 41 22E HAK HAK H 0 1 N N N 5.963 6.393 16.952 -2.680 3.211 -0.128 HAK 22E 42 22E HAL HAL H 0 1 N N N -1.178 6.474 10.684 6.585 0.687 0.451 HAL 22E 43 22E HAM HAM H 0 1 N N N 4.433 4.911 15.690 -0.465 4.217 0.275 HAM 22E 44 22E HAN HAN H 0 1 N N N 4.035 9.710 15.028 -0.967 -0.664 -0.772 HAN 22E 45 22E HNAO HNAO H 0 0 N N N -1.530 10.547 10.162 5.685 -3.326 0.740 HNAO 22E 46 22E HBB HBB H 0 1 N N N 1.348 8.921 11.315 4.047 -0.952 -1.709 HBB 22E 47 # 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 22E CAA CAU SING N N 1 22E CAB CAV SING N N 2 22E OAC CAR DOUB N N 3 22E OAD CAW DOUB N N 4 22E CAE CAF DOUB Y N 5 22E CAE CAG SING Y N 6 22E CAF CAI SING Y N 7 22E CAG CAJ DOUB Y N 8 22E CAH CAL DOUB N N 9 22E CAH NAO SING N N 10 22E CAI CAT DOUB Y N 11 22E CAJ CAT SING Y N 12 22E CAK CAM DOUB Y N 13 22E CAK CAS SING Y N 14 22E CAL CAY SING N N 15 22E CAM CAX SING Y N 16 22E CAN CAS DOUB Y N 17 22E CAN CAZ SING Y N 18 22E NAO CAW SING N N 19 22E NAP CAX SING N N 20 22E NAP CBA DOUB N N 21 22E OAQ CAR SING N N 22 22E OAQ CAS SING N N 23 22E CAR CAT SING N N 24 22E CAU CAY DOUB N N 25 22E CAU CBA SING N N 26 22E CAV CBB SING N N 27 22E CAV CBC DOUB N N 28 22E CAW CBB SING N N 29 22E CAX CAZ DOUB Y N 30 22E CAY CBB SING N N 31 22E CAZ CBC SING N N 32 22E CBA CBC SING N N 33 22E CAA HAA SING N N 34 22E CAA HAAA SING N N 35 22E CAA HAAB SING N N 36 22E CAB HAB SING N N 37 22E CAB HABA SING N N 38 22E CAB HABB SING N N 39 22E CAE HAE SING N N 40 22E CAF HAF SING N N 41 22E CAG HAG SING N N 42 22E CAH HAH SING N N 43 22E CAI HAI SING N N 44 22E CAJ HAJ SING N N 45 22E CAK HAK SING N N 46 22E CAL HAL SING N N 47 22E CAM HAM SING N N 48 22E CAN HAN SING N N 49 22E NAO HNAO SING N N 50 22E CBB HBB SING N N 51 # 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 22E InChI InChI 1.03 "InChI=1S/C24H18N2O3/c1-13-17-10-11-25-23(27)21(17)14(2)20-18-12-16(8-9-19(18)26-22(13)20)29-24(28)15-6-4-3-5-7-15/h3-12,21H,1-2H3,(H,25,27)/t21-/m0/s1" 22E InChIKey InChI 1.03 WTDCOWKJENHJKG-NRFANRHFSA-N 22E SMILES ACDLabs 12.01 "O=C(Oc4cc3c(N=C2C(=C1C=CNC(=O)C1C(=C23)C)C)cc4)c5ccccc5" 22E SMILES_CANONICAL CACTVS 3.370 "CC1=C2c3cc(OC(=O)c4ccccc4)ccc3N=C2C(=C5C=CNC(=O)[C@@H]15)C" 22E SMILES CACTVS 3.370 "CC1=C2c3cc(OC(=O)c4ccccc4)ccc3N=C2C(=C5C=CNC(=O)[CH]15)C" 22E SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=C2c3cc(ccc3N=C2C(=C4C1C(=O)NC=C4)C)OC(=O)c5ccccc5" 22E SMILES "OpenEye OEToolkits" 1.7.6 "CC1=C2c3cc(ccc3N=C2C(=C4C1C(=O)NC=C4)C)OC(=O)c5ccccc5" # 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 22E "SYSTEMATIC NAME" ACDLabs 12.01 "(11aS)-5,11-dimethyl-1-oxo-2,11a-dihydro-1H-pyrido[4,3-b]carbazol-9-yl benzoate" 22E "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(5,11-dimethyl-1-oxidanylidene-2,11a-dihydropyrido[4,3-b]carbazol-9-yl) benzoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 22E "Create component" 2012-05-31 EBI #