data_2A8 # _chem_comp.id 2A8 _chem_comp.name 2-AMINO-PHENYLAMINO-DIBENZOSUBERONE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H18 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-08-18 _chem_comp.pdbx_modified_date 2014-09-05 _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 314.380 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2A8 _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 3ZYA _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 2A8 NAA NAA N 0 1 N N N 16.453 -12.939 -28.113 5.468 1.783 -0.136 NAA 2A8 1 2A8 OAB OAB O 0 1 N N N 11.466 -18.815 -32.019 -2.779 -0.814 2.369 OAB 2A8 2 2A8 CAC CAC C 0 1 Y N N 7.571 -16.490 -34.162 -5.541 -0.576 -1.710 CAC 2A8 3 2A8 CAD CAD C 0 1 Y N N 7.853 -15.738 -33.019 -4.966 0.629 -1.340 CAD 2A8 4 2A8 CAE CAE C 0 1 Y N N 8.405 -17.529 -34.563 -5.125 -1.763 -1.133 CAE 2A8 5 2A8 CAF CAF C 0 1 Y N N 19.132 -14.481 -30.104 5.585 -1.836 -0.783 CAF 2A8 6 2A8 CAG CAG C 0 1 Y N N 18.437 -14.840 -31.245 4.250 -2.172 -0.655 CAG 2A8 7 2A8 CAH CAH C 0 1 Y N N 18.507 -13.850 -29.047 5.991 -0.526 -0.611 CAH 2A8 8 2A8 CAI CAI C 0 1 Y N N 9.000 -16.066 -32.286 -3.968 0.644 -0.381 CAI 2A8 9 2A8 CAJ CAJ C 0 1 Y N N 9.553 -17.839 -33.813 -4.130 -1.755 -0.173 CAJ 2A8 10 2A8 CAK CAK C 0 1 Y N N 12.660 -14.136 -30.892 0.404 1.480 -0.114 CAK 2A8 11 2A8 CAL CAL C 0 1 Y N N 14.282 -15.921 -30.894 1.194 -0.363 1.215 CAL 2A8 12 2A8 CAM CAM C 0 1 Y N N 17.076 -14.571 -31.359 3.313 -1.201 -0.356 CAM 2A8 13 2A8 CAN CAN C 0 1 Y N N 11.672 -15.063 -31.273 -0.915 1.146 0.142 CAN 2A8 14 2A8 CAO CAO C 0 1 Y N N 13.312 -16.849 -31.272 -0.097 -0.707 1.474 CAO 2A8 15 2A8 CA0 CA0 C 0 1 N N N 9.168 -15.176 -31.115 -3.328 1.937 0.020 CA0 2A8 16 2A8 NAP NAP N 0 1 N N N 14.991 -13.614 -30.318 2.766 1.102 0.122 NAP 2A8 17 2A8 CAQ CAQ C 0 1 N N N 11.072 -17.522 -31.900 -2.517 -0.460 1.235 CAQ 2A8 18 2A8 CA1 CA1 C 0 1 N N N 10.366 -14.339 -31.402 -1.917 2.079 -0.484 CA1 2A8 19 2A8 CAR CAR C 0 1 Y N N 17.144 -13.585 -29.164 5.059 0.456 -0.311 CAR 2A8 20 2A8 CAS CAS C 0 1 Y N N 13.975 -14.576 -30.705 1.454 0.742 0.406 CAS 2A8 21 2A8 CAT CAT C 0 1 Y N N 9.835 -17.088 -32.655 -3.562 -0.537 0.198 CAT 2A8 22 2A8 CAU CAU C 0 1 Y N N 11.995 -16.405 -31.453 -1.166 0.034 0.933 CAU 2A8 23 2A8 CAV CAV C 0 1 Y N N 16.413 -13.939 -30.303 3.712 0.116 -0.182 CAV 2A8 24 2A8 HAA1 HAA1 H 0 0 N N N 15.491 -12.829 -28.364 6.405 2.017 -0.226 HAA1 2A8 25 2A8 HAA2 HAA2 H 0 0 N N N 16.520 -13.491 -27.282 4.814 2.469 0.070 HAA2 2A8 26 2A8 HAC HAC H 0 1 N N N 6.691 -16.261 -34.744 -6.324 -0.588 -2.453 HAC 2A8 27 2A8 HAD HAD H 0 1 N N N 7.207 -14.929 -32.711 -5.294 1.550 -1.798 HAD 2A8 28 2A8 HAE HAE H 0 1 N N N 8.170 -18.098 -35.451 -5.579 -2.696 -1.433 HAE 2A8 29 2A8 HAJ HAJ H 0 1 N N N 10.209 -18.641 -34.120 -3.799 -2.676 0.282 HAJ 2A8 30 2A8 HAF HAF H 0 1 N N N 20.188 -14.699 -30.039 6.313 -2.600 -1.013 HAF 2A8 31 2A8 HAG HAG H 0 1 N N N 18.955 -15.333 -32.054 3.938 -3.198 -0.790 HAG 2A8 32 2A8 HAH HAH H 0 1 N N N 19.056 -13.571 -28.160 7.035 -0.266 -0.711 HAH 2A8 33 2A8 HAM HAM H 0 1 N N N 16.538 -14.848 -32.254 2.272 -1.467 -0.257 HAM 2A8 34 2A8 HA01 HA01 H 0 0 N N N 8.279 -14.540 -30.988 -3.925 2.760 -0.372 HA01 2A8 35 2A8 HA02 HA02 H 0 0 N N N 9.327 -15.770 -30.203 -3.319 2.001 1.108 HA02 2A8 36 2A8 HAK HAK H 0 1 N N N 12.406 -13.097 -30.746 0.619 2.337 -0.735 HAK 2A8 37 2A8 HAL HAL H 0 1 N N N 15.298 -16.254 -30.744 2.007 -0.938 1.632 HAL 2A8 38 2A8 HAO HAO H 0 1 N N N 13.570 -17.887 -31.422 -0.305 -1.560 2.103 HAO 2A8 39 2A8 HA11 HA11 H 0 0 N N N 10.371 -13.493 -30.699 -1.591 3.104 -0.305 HA11 2A8 40 2A8 HA12 HA12 H 0 0 N N N 10.283 -13.960 -32.431 -1.919 1.909 -1.561 HA12 2A8 41 2A8 HAP HAP H 0 1 N N N 14.705 -12.694 -30.052 3.025 2.036 0.134 HAP 2A8 42 # 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 2A8 NAA CAR SING N N 1 2A8 OAB CAQ DOUB N N 2 2A8 CAC CAD SING Y N 3 2A8 CAC CAE DOUB Y N 4 2A8 CAD CAI DOUB Y N 5 2A8 CAE CAJ SING Y N 6 2A8 CAF CAG SING Y N 7 2A8 CAF CAH DOUB Y N 8 2A8 CAG CAM DOUB Y N 9 2A8 CAH CAR SING Y N 10 2A8 CAI CA0 SING N N 11 2A8 CAI CAT SING Y N 12 2A8 CAJ CAT DOUB Y N 13 2A8 CAK CAN SING Y N 14 2A8 CAK CAS DOUB Y N 15 2A8 CAL CAO DOUB Y N 16 2A8 CAL CAS SING Y N 17 2A8 CAM CAV SING Y N 18 2A8 CAN CA1 SING N N 19 2A8 CAN CAU DOUB Y N 20 2A8 CAO CAU SING Y N 21 2A8 CA0 CA1 SING N N 22 2A8 NAP CAS SING N N 23 2A8 NAP CAV SING N N 24 2A8 CAQ CAT SING N N 25 2A8 CAQ CAU SING N N 26 2A8 CAR CAV DOUB Y N 27 2A8 NAA HAA1 SING N N 28 2A8 NAA HAA2 SING N N 29 2A8 CAC HAC SING N N 30 2A8 CAD HAD SING N N 31 2A8 CAE HAE SING N N 32 2A8 CAJ HAJ SING N N 33 2A8 CAF HAF SING N N 34 2A8 CAG HAG SING N N 35 2A8 CAH HAH SING N N 36 2A8 CAM HAM SING N N 37 2A8 CA0 HA01 SING N N 38 2A8 CA0 HA02 SING N N 39 2A8 CAK HAK SING N N 40 2A8 CAL HAL SING N N 41 2A8 CAO HAO SING N N 42 2A8 CA1 HA11 SING N N 43 2A8 CA1 HA12 SING N N 44 2A8 NAP HAP 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 2A8 SMILES ACDLabs 12.01 "O=C3c2c(cc(Nc1ccccc1N)cc2)CCc4c3cccc4" 2A8 InChI InChI 1.03 "InChI=1S/C21H18N2O/c22-19-7-3-4-8-20(19)23-16-11-12-18-15(13-16)10-9-14-5-1-2-6-17(14)21(18)24/h1-8,11-13,23H,9-10,22H2" 2A8 InChIKey InChI 1.03 VMANCBCSTYKPPA-UHFFFAOYSA-N 2A8 SMILES_CANONICAL CACTVS 3.385 "Nc1ccccc1Nc2ccc3C(=O)c4ccccc4CCc3c2" 2A8 SMILES CACTVS 3.385 "Nc1ccccc1Nc2ccc3C(=O)c4ccccc4CCc3c2" 2A8 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)CCc3cc(ccc3C2=O)Nc4ccccc4N" 2A8 SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)CCc3cc(ccc3C2=O)Nc4ccccc4N" # 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 2A8 "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(2-aminophenyl)amino]-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-one" 2A8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-[(2-aminophenyl)amino]-5,6-dihydrodibenzo[2,1-b:1',2'-f][7]annulen-11-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2A8 "Create component" 2011-08-18 EBI 2A8 "Modify descriptor" 2014-09-05 RCSB #