data_X2L # _chem_comp.id X2L _chem_comp.name "(3Z)-5-AMINO-3-[(4-METHOXYPHENYL)METHYLIDENE]-1,3-DIHYDRO-2H-INDOL-2-ONE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H14 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-01-13 _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 266.295 _chem_comp.one_letter_code ? _chem_comp.three_letter_code X2L _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 2X2L _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 X2L CAH CAH C 0 1 Y N N -9.569 -23.896 11.024 -2.346 -1.741 -0.779 CAH X2L 1 X2L CAO CAO C 0 1 Y N N -9.331 -22.563 11.376 -3.698 -1.511 -0.755 CAO X2L 2 X2L CAM CAM C 0 1 Y N N -10.310 -21.863 12.087 -4.213 -0.447 -0.023 CAM X2L 3 X2L OAB OAB O 0 1 N N N -10.026 -20.557 12.420 -5.551 -0.225 -0.003 OAB X2L 4 X2L CAP CAP C 0 1 Y N N -11.524 -22.503 12.411 -3.361 0.391 0.690 CAP X2L 5 X2L CAI CAI C 0 1 Y N N -11.742 -23.841 12.038 -2.008 0.171 0.674 CAI X2L 6 X2L CAQ CAQ C 0 1 Y N N -10.760 -24.571 11.337 -1.483 -0.900 -0.063 CAQ X2L 7 X2L CAF CAF C 0 1 N N N -10.882 -25.919 10.884 -0.037 -1.140 -0.083 CAF X2L 8 X2L CAS CAS C 0 1 N N N -11.886 -26.907 11.045 0.829 -0.087 -0.147 CAS X2L 9 X2L CAU CAU C 0 1 Y N N -11.721 -28.244 10.673 2.304 -0.125 -0.019 CAU X2L 10 X2L CAK CAK C 0 1 Y N N -10.667 -28.952 10.097 3.215 -1.154 0.189 CAK X2L 11 X2L CAN CAN C 0 1 Y N N -10.806 -30.317 9.855 4.569 -0.868 0.265 CAN X2L 12 X2L CAG CAG C 0 1 Y N N -11.962 -31.021 10.159 5.009 0.445 0.132 CAG X2L 13 X2L CAJ CAJ C 0 1 Y N N -13.012 -30.317 10.740 4.108 1.469 -0.075 CAJ X2L 14 X2L CAT CAT C 0 1 Y N N -12.903 -28.938 10.997 2.746 1.198 -0.153 CAT X2L 15 X2L CAA CAA C 0 1 N N N -10.672 -19.911 13.588 -6.013 0.886 0.769 CAA X2L 16 X2L NAL NAL N 0 1 N N N -13.761 -28.074 11.555 1.647 2.030 -0.353 NAL X2L 17 X2L CAR CAR C 0 1 N N N -13.193 -26.861 11.562 0.500 1.332 -0.365 CAR X2L 18 X2L NAB NAB N 0 1 N N N -9.780 -30.963 9.306 5.493 -1.898 0.475 NAB X2L 19 X2L OAA OAA O 0 1 N N N -13.774 -25.894 12.010 -0.617 1.791 -0.525 OAA X2L 20 X2L HAH HAH H 0 1 N N N -8.800 -24.431 10.486 -1.948 -2.570 -1.344 HAH X2L 21 X2L HAO HAO H 0 1 N N N -8.404 -22.082 11.102 -4.364 -2.158 -1.306 HAO X2L 22 X2L HAP HAP H 0 1 N N N -12.290 -21.963 12.948 -3.767 1.215 1.257 HAP X2L 23 X2L HAA1 HAA1 H 0 0 N N N -10.832 -20.658 14.379 -7.099 0.950 0.699 HAA1 X2L 24 X2L HAA2 HAA2 H 0 0 N N N -10.023 -19.108 13.968 -5.724 0.749 1.811 HAA2 X2L 25 X2L HAA3 HAA3 H 0 0 N N N -11.640 -19.487 13.283 -5.570 1.804 0.386 HAA3 X2L 26 X2L HAI HAI H 0 1 N N N -12.677 -24.318 12.293 -1.347 0.823 1.227 HAI X2L 27 X2L HAF HAF H 0 1 N N N -10.038 -26.255 10.300 0.343 -2.151 -0.048 HAF X2L 28 X2L HAK HAK H 0 1 N N N -9.748 -28.445 9.840 2.869 -2.172 0.292 HAK X2L 29 X2L HAG HAG H 0 1 N N N -12.044 -32.078 9.952 6.064 0.665 0.192 HAG X2L 30 X2L HAB1 HAB1 H 0 0 N N N -9.967 -31.125 8.337 5.185 -2.813 0.568 HAB1 X2L 31 X2L HAB2 HAB2 H 0 0 N N N -8.951 -30.411 9.397 6.440 -1.697 0.528 HAB2 X2L 32 X2L HAJ HAJ H 0 1 N N N -13.923 -30.836 10.997 4.461 2.484 -0.177 HAJ X2L 33 X2L HAL HAL H 0 1 N N N -14.670 -28.297 11.906 1.704 2.991 -0.472 HAL X2L 34 # 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 X2L CAH CAO SING Y N 1 X2L CAH CAQ DOUB Y N 2 X2L CAO CAM DOUB Y N 3 X2L CAM OAB SING N N 4 X2L CAM CAP SING Y N 5 X2L OAB CAA SING N N 6 X2L CAP CAI DOUB Y N 7 X2L CAI CAQ SING Y N 8 X2L CAQ CAF SING N N 9 X2L CAF CAS DOUB N N 10 X2L CAS CAU SING N N 11 X2L CAS CAR SING N N 12 X2L CAU CAK SING Y N 13 X2L CAU CAT DOUB Y Z 14 X2L CAK CAN DOUB Y N 15 X2L CAN CAG SING Y N 16 X2L CAN NAB SING N N 17 X2L CAG CAJ DOUB Y N 18 X2L CAJ CAT SING Y N 19 X2L CAT NAL SING N N 20 X2L NAL CAR SING N N 21 X2L CAR OAA DOUB N N 22 X2L CAH HAH SING N N 23 X2L CAO HAO SING N N 24 X2L CAP HAP SING N N 25 X2L CAA HAA1 SING N N 26 X2L CAA HAA2 SING N N 27 X2L CAA HAA3 SING N N 28 X2L CAI HAI SING N N 29 X2L CAF HAF SING N N 30 X2L CAK HAK SING N N 31 X2L CAG HAG SING N N 32 X2L NAB HAB1 SING N N 33 X2L NAB HAB2 SING N N 34 X2L CAJ HAJ SING N N 35 X2L NAL HAL SING N N 36 # 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 X2L SMILES ACDLabs 10.04 "O=C2C(\c1cc(ccc1N2)N)=C/c3ccc(OC)cc3" X2L SMILES_CANONICAL CACTVS 3.352 "COc1ccc(cc1)\C=C\2C(=O)Nc3ccc(N)cc\23" X2L SMILES CACTVS 3.352 "COc1ccc(cc1)C=C2C(=O)Nc3ccc(N)cc23" X2L SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "COc1ccc(cc1)\C=C/2\c3cc(ccc3NC2=O)N" X2L SMILES "OpenEye OEToolkits" 1.6.1 "COc1ccc(cc1)C=C2c3cc(ccc3NC2=O)N" X2L InChI InChI 1.03 "InChI=1S/C16H14N2O2/c1-20-12-5-2-10(3-6-12)8-14-13-9-11(17)4-7-15(13)18-16(14)19/h2-9H,17H2,1H3,(H,18,19)/b14-8-" X2L InChIKey InChI 1.03 DYCBCUFDDRQCID-ZSOIEALJSA-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 X2L "SYSTEMATIC NAME" ACDLabs 10.04 "(3Z)-5-amino-3-[(4-methoxyphenyl)methylidene]-1,3-dihydro-2H-indol-2-one" X2L "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(3Z)-5-amino-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-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 X2L "Create component" 2010-01-13 EBI X2L "Modify aromatic_flag" 2011-06-04 RCSB X2L "Modify descriptor" 2011-06-04 RCSB #