data_4D3 # _chem_comp.id 4D3 _chem_comp.name "methyl (2Z)-3-cyano-3-(4-fluorophenyl)prop-2-enoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H8 F N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-02 _chem_comp.pdbx_modified_date 2016-01-15 _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 205.185 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4D3 _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 4YIL _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 4D3 CAM C1 C 0 1 N N N 5.627 35.637 -8.811 5.050 -1.121 0.229 CAM 4D3 1 4D3 OAK O1 O 0 1 N N N 4.318 35.325 -9.283 3.656 -1.433 0.284 OAK 4D3 2 4D3 CAJ C2 C 0 1 N N N 4.120 35.717 -10.561 2.792 -0.416 0.088 CAJ 4D3 3 4D3 OAL O2 O 0 1 N N N 4.997 36.158 -11.312 3.211 0.706 -0.123 OAL 4D3 4 4D3 CAI C3 C 0 1 N N N 2.670 35.553 -10.987 1.351 -0.662 0.130 CAI 4D3 5 4D3 CAH C4 C 0 1 N N N 2.161 35.961 -12.355 0.479 0.365 -0.068 CAH 4D3 6 4D3 CAN C5 C 0 1 N N N 3.048 36.505 -13.339 0.973 1.686 -0.317 CAN 4D3 7 4D3 NAO N1 N 0 1 N N N 3.737 36.941 -14.142 1.364 2.734 -0.514 NAO 4D3 8 4D3 CAE C6 C 0 1 Y N N 0.822 35.753 -12.680 -0.977 0.116 -0.025 CAE 4D3 9 4D3 CAD C7 C 0 1 Y N N 0.219 36.541 -13.650 -1.576 -0.705 -0.984 CAD 4D3 10 4D3 CAC C8 C 0 1 Y N N -1.104 36.324 -13.992 -2.934 -0.934 -0.939 CAC 4D3 11 4D3 CAB C9 C 0 1 Y N N -1.816 35.318 -13.365 -3.706 -0.351 0.054 CAB 4D3 12 4D3 FAG F1 F 0 1 N N N -3.116 35.122 -13.704 -5.037 -0.579 0.093 FAG 4D3 13 4D3 CAA C10 C 0 1 Y N N -1.222 34.516 -12.400 -3.117 0.465 1.008 CAA 4D3 14 4D3 CAF C11 C 0 1 Y N N 0.102 34.730 -12.059 -1.759 0.696 0.977 CAF 4D3 15 4D3 HAM H1 H 0 1 N N N 5.733 35.297 -7.770 5.632 -2.025 0.402 HAM 4D3 16 4D3 HAO H2 H 0 1 N N N 6.374 35.130 -9.440 5.293 -0.715 -0.753 HAO 4D3 17 4D3 HAN H3 H 0 1 N N N 5.785 36.725 -8.859 5.287 -0.383 0.996 HAN 4D3 18 4D3 HAI H4 H 0 1 N N N 1.971 35.126 -10.283 0.979 -1.658 0.317 HAI 4D3 19 4D3 HAD H5 H 0 1 N N N 0.782 37.323 -14.138 -0.976 -1.159 -1.759 HAD 4D3 20 4D3 HAC H6 H 0 1 N N N -1.578 36.937 -14.744 -3.399 -1.569 -1.680 HAC 4D3 21 4D3 HAA H7 H 0 1 N N N -1.788 33.732 -11.920 -3.723 0.916 1.780 HAA 4D3 22 4D3 HAF H8 H 0 1 N N N 0.577 34.108 -11.315 -1.300 1.329 1.723 HAF 4D3 23 # 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 4D3 NAO CAN TRIP N N 1 4D3 CAC CAD DOUB Y N 2 4D3 CAC CAB SING Y N 3 4D3 FAG CAB SING N N 4 4D3 CAD CAE SING Y N 5 4D3 CAB CAA DOUB Y N 6 4D3 CAN CAH SING N N 7 4D3 CAE CAH SING N N 8 4D3 CAE CAF DOUB Y N 9 4D3 CAA CAF SING Y N 10 4D3 CAH CAI DOUB N Z 11 4D3 OAL CAJ DOUB N N 12 4D3 CAI CAJ SING N N 13 4D3 CAJ OAK SING N N 14 4D3 OAK CAM SING N N 15 4D3 CAM HAM SING N N 16 4D3 CAM HAO SING N N 17 4D3 CAM HAN SING N N 18 4D3 CAI HAI SING N N 19 4D3 CAD HAD SING N N 20 4D3 CAC HAC SING N N 21 4D3 CAA HAA SING N N 22 4D3 CAF HAF SING N N 23 # 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 4D3 SMILES ACDLabs 12.01 "COC(=O)[C@H]=C(C#N)c1ccc(cc1)F" 4D3 InChI InChI 1.03 "InChI=1S/C11H8FNO2/c1-15-11(14)6-9(7-13)8-2-4-10(12)5-3-8/h2-6H,1H3/b9-6+" 4D3 InChIKey InChI 1.03 SKAOSLYCNKRRPS-RMKNXTFCSA-N 4D3 SMILES_CANONICAL CACTVS 3.385 "COC(=O)\C=C(/C#N)c1ccc(F)cc1" 4D3 SMILES CACTVS 3.385 "COC(=O)C=C(C#N)c1ccc(F)cc1" 4D3 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COC(=O)/C=C(\C#N)/c1ccc(cc1)F" 4D3 SMILES "OpenEye OEToolkits" 1.9.2 "COC(=O)C=C(C#N)c1ccc(cc1)F" # 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 4D3 "SYSTEMATIC NAME" ACDLabs 12.01 "methyl (2Z)-3-cyano-3-(4-fluorophenyl)prop-2-enoate" 4D3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "methyl (Z)-3-cyano-3-(4-fluorophenyl)prop-2-enoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4D3 "Create component" 2015-03-02 EBI 4D3 "Initial release" 2016-01-20 RCSB #