data_Q8V # _chem_comp.id Q8V _chem_comp.name "ethyl (2Z)-3-amino-2-cyano-3-phenylprop-2-enoate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H12 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms phenamacril _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-03 _chem_comp.pdbx_modified_date 2021-03-01 _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 216.236 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q8V _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 6UI4 _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 Q8V C1 C1 C 0 1 Y N N 9.690 120.260 200.306 3.513 -1.210 -0.877 C1 Q8V 1 Q8V C10 C2 C 0 1 N N N 9.830 122.263 205.887 -1.939 0.482 -0.018 C10 Q8V 2 Q8V C11 C3 C 0 1 N N N 10.067 123.935 207.515 -4.284 0.154 -0.095 C11 Q8V 3 Q8V C12 C4 C 0 1 N N N 10.185 125.469 207.599 -5.312 -0.975 -0.013 C12 Q8V 4 Q8V C2 C5 C 0 1 Y N N 9.550 120.754 201.598 2.217 -0.737 -0.866 C2 Q8V 5 Q8V C3 C6 C 0 1 Y N N 10.034 118.925 200.104 4.483 -0.598 -0.102 C3 Q8V 6 Q8V C4 C7 C 0 1 Y N N 9.777 119.919 202.696 1.886 0.366 -0.075 C4 Q8V 7 Q8V C5 C8 C 0 1 Y N N 10.246 118.087 201.196 4.161 0.492 0.688 C5 Q8V 8 Q8V C6 C9 C 0 1 Y N N 10.105 118.581 202.491 2.873 0.983 0.700 C6 Q8V 9 Q8V C7 C10 C 0 1 N N N 9.609 120.458 204.141 0.504 0.878 -0.059 C7 Q8V 10 Q8V C8 C11 C 0 1 N N N 10.082 121.690 204.484 -0.564 -0.003 0.107 C8 Q8V 11 Q8V C9 C12 C 0 1 N N N 10.826 122.550 203.460 -0.315 -1.382 0.400 C9 Q8V 12 Q8V N1 N1 N 0 1 N N N 11.372 123.191 202.703 -0.117 -2.477 0.632 N1 Q8V 13 Q8V N2 N2 N 0 1 N N N 8.867 119.630 205.149 0.269 2.217 -0.206 N2 Q8V 14 Q8V O1 O1 O 0 1 N N N 9.336 121.595 206.730 -2.154 1.670 -0.168 O1 Q8V 15 Q8V O2 O2 O 0 1 N N N 10.375 123.507 206.221 -2.968 -0.388 0.034 O2 Q8V 16 Q8V H1 H1 H 0 1 N N N 9.532 120.911 199.459 3.770 -2.063 -1.487 H1 Q8V 17 Q8V H2 H2 H 0 1 N N N 9.039 123.634 207.764 -4.376 0.660 -1.056 H2 Q8V 18 Q8V H3 H3 H 0 1 N N N 10.767 123.475 208.228 -4.463 0.868 0.710 H3 Q8V 19 Q8V H4 H4 H 0 1 N N N 9.942 125.801 208.619 -5.133 -1.689 -0.817 H4 Q8V 20 Q8V H5 H5 H 0 1 N N N 11.213 125.772 207.351 -5.220 -1.481 0.948 H5 Q8V 21 Q8V H6 H6 H 0 1 N N N 9.485 125.930 206.887 -6.315 -0.562 -0.111 H6 Q8V 22 Q8V H7 H7 H 0 1 N N N 9.266 121.784 201.754 1.460 -1.219 -1.468 H7 Q8V 23 Q8V H8 H8 H 0 1 N N N 10.136 118.540 199.100 5.495 -0.973 -0.114 H8 Q8V 24 Q8V H9 H9 H 0 1 N N N 10.520 117.054 201.039 4.923 0.964 1.290 H9 Q8V 25 Q8V H10 H10 H 0 1 N N N 10.250 117.926 203.337 2.623 1.834 1.317 H10 Q8V 26 Q8V H11 H11 H 0 1 N N N 8.845 120.111 206.025 1.012 2.840 -0.232 H11 Q8V 27 Q8V H12 H12 H 0 1 N N N 7.932 119.476 204.830 -0.641 2.544 -0.285 H12 Q8V 28 # # 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 Q8V C3 C1 DOUB Y N 1 Q8V C3 C5 SING Y N 2 Q8V C1 C2 SING Y N 3 Q8V C5 C6 DOUB Y N 4 Q8V C2 C4 DOUB Y N 5 Q8V C6 C4 SING Y N 6 Q8V C4 C7 SING N N 7 Q8V N1 C9 TRIP N N 8 Q8V C9 C8 SING N N 9 Q8V C7 C8 DOUB N Z 10 Q8V C7 N2 SING N N 11 Q8V C8 C10 SING N N 12 Q8V C10 O2 SING N N 13 Q8V C10 O1 DOUB N N 14 Q8V O2 C11 SING N N 15 Q8V C11 C12 SING N N 16 Q8V C1 H1 SING N N 17 Q8V C11 H2 SING N N 18 Q8V C11 H3 SING N N 19 Q8V C12 H4 SING N N 20 Q8V C12 H5 SING N N 21 Q8V C12 H6 SING N N 22 Q8V C2 H7 SING N N 23 Q8V C3 H8 SING N N 24 Q8V C5 H9 SING N N 25 Q8V C6 H10 SING N N 26 Q8V N2 H11 SING N N 27 Q8V N2 H12 SING N N 28 # # 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 Q8V SMILES ACDLabs 12.01 "c1cc(\C(=C(\C(OCC)=O)C#N)N)ccc1" Q8V InChI InChI 1.03 "InChI=1S/C12H12N2O2/c1-2-16-12(15)10(8-13)11(14)9-6-4-3-5-7-9/h3-7H,2,14H2,1H3/b11-10-" Q8V InChIKey InChI 1.03 YKRQBWKLHCEKQH-KHPPLWFESA-N Q8V SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)/C(C#N)=C(N)/c1ccccc1" Q8V SMILES CACTVS 3.385 "CCOC(=O)C(C#N)=C(N)c1ccccc1" Q8V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOC(=O)/C(=C(/c1ccccc1)\N)/C#N" Q8V SMILES "OpenEye OEToolkits" 2.0.7 "CCOC(=O)C(=C(c1ccccc1)N)C#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 Q8V "SYSTEMATIC NAME" ACDLabs 12.01 "ethyl (2Z)-3-amino-2-cyano-3-phenylprop-2-enoate" Q8V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "ethyl (~{Z})-3-azanyl-2-cyano-3-phenyl-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 Q8V "Create component" 2019-10-03 RCSB Q8V "Initial release" 2020-03-25 RCSB Q8V "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id Q8V _pdbx_chem_comp_synonyms.name phenamacril _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##