data_9FG # _chem_comp.id 9FG _chem_comp.name "5-(2-fluoro-4-hydroxyphenyl)-1-methyl-1H-pyrrole-2-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H9 F N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-04 _chem_comp.pdbx_modified_date 2018-03-09 _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 216.211 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9FG _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 5VO4 _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 9FG C12 C1 C 0 1 N N N 2.487 26.878 3.938 -4.196 -0.418 0.163 C12 9FG 1 9FG C11 C2 C 0 1 Y N N -1.104 31.219 4.373 1.636 1.003 0.298 C11 9FG 2 9FG C10 C3 C 0 1 Y N N -2.052 32.217 4.177 2.987 0.729 0.378 C10 9FG 3 9FG C9 C4 C 0 1 Y N N -1.679 33.403 3.544 3.473 -0.501 -0.043 C9 9FG 4 9FG N2 N1 N 0 1 N N N 2.616 25.738 3.779 -5.225 -0.843 0.392 N2 9FG 5 9FG C8 C5 C 0 1 Y N N -0.361 33.586 3.116 2.604 -1.461 -0.547 C8 9FG 6 9FG C7 C6 C 0 1 Y N N 0.587 32.566 3.318 1.254 -1.196 -0.631 C7 9FG 7 9FG N1 N2 N 0 1 Y N N 1.110 28.948 3.841 -1.694 -0.502 0.124 N1 9FG 8 9FG C1 C7 C 0 1 N N N -0.073 28.279 3.319 -1.521 -1.826 0.726 C1 9FG 9 9FG C5 C8 C 0 1 Y N N 1.253 30.307 4.140 -0.688 0.324 -0.290 C5 9FG 10 9FG C6 C9 C 0 1 Y N N 0.233 31.361 3.957 0.758 0.037 -0.203 C6 9FG 11 9FG C4 C10 C 0 1 Y N N 2.559 30.455 4.597 -1.253 1.472 -0.804 C4 9FG 12 9FG C3 C11 C 0 1 Y N N 3.193 29.193 4.593 -2.638 1.344 -0.702 C3 9FG 13 9FG C2 C12 C 0 1 Y N N 2.283 28.278 4.120 -2.900 0.117 -0.125 C2 9FG 14 9FG F1 F1 F 0 1 N N N -1.518 30.107 4.978 1.163 2.201 0.708 F1 9FG 15 9FG O1 O1 O 0 1 N N N -2.583 34.410 3.331 4.803 -0.767 0.037 O1 9FG 16 9FG H1 H1 H 0 1 N N N -3.069 32.075 4.512 3.666 1.472 0.768 H1 9FG 17 9FG H2 H2 H 0 1 N N N -0.071 34.507 2.632 2.987 -2.415 -0.878 H2 9FG 18 9FG H3 H3 H 0 1 N N N 1.602 32.709 2.978 0.580 -1.944 -1.023 H3 9FG 19 9FG H4 H4 H 0 1 N N N -0.878 29.015 3.177 -1.414 -2.572 -0.062 H4 9FG 20 9FG H5 H5 H 0 1 N N N 0.168 27.808 2.354 -0.628 -1.827 1.351 H5 9FG 21 9FG H6 H6 H 0 1 N N N -0.402 27.508 4.031 -2.392 -2.065 1.336 H6 9FG 22 9FG H7 H7 H 0 1 N N N 3.014 31.385 4.905 -0.720 2.318 -1.212 H7 9FG 23 9FG H8 H8 H 0 1 N N N 4.206 28.985 4.904 -3.371 2.072 -1.016 H8 9FG 24 9FG H9 H9 H 0 1 N N N -3.432 34.151 3.670 5.074 -1.168 0.874 H9 9FG 25 # 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 9FG C8 C7 DOUB Y N 1 9FG C8 C9 SING Y N 2 9FG C7 C6 SING Y N 3 9FG C1 N1 SING N N 4 9FG O1 C9 SING N N 5 9FG C9 C10 DOUB Y N 6 9FG N2 C12 TRIP N N 7 9FG N1 C2 SING Y N 8 9FG N1 C5 SING Y N 9 9FG C12 C2 SING N N 10 9FG C6 C5 SING N N 11 9FG C6 C11 DOUB Y N 12 9FG C2 C3 DOUB Y N 13 9FG C5 C4 DOUB Y N 14 9FG C10 C11 SING Y N 15 9FG C11 F1 SING N N 16 9FG C3 C4 SING Y N 17 9FG C10 H1 SING N N 18 9FG C8 H2 SING N N 19 9FG C7 H3 SING N N 20 9FG C1 H4 SING N N 21 9FG C1 H5 SING N N 22 9FG C1 H6 SING N N 23 9FG C4 H7 SING N N 24 9FG C3 H8 SING N N 25 9FG O1 H9 SING N N 26 # 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 9FG SMILES ACDLabs 12.01 "C(c1n(c(cc1)c2c(F)cc(cc2)O)C)#N" 9FG InChI InChI 1.03 "InChI=1S/C12H9FN2O/c1-15-8(7-14)2-5-12(15)10-4-3-9(16)6-11(10)13/h2-6,16H,1H3" 9FG InChIKey InChI 1.03 WVKAVGHFAICIIO-UHFFFAOYSA-N 9FG SMILES_CANONICAL CACTVS 3.385 "Cn1c(ccc1c2ccc(O)cc2F)C#N" 9FG SMILES CACTVS 3.385 "Cn1c(ccc1c2ccc(O)cc2F)C#N" 9FG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1c(ccc1c2ccc(cc2F)O)C#N" 9FG SMILES "OpenEye OEToolkits" 2.0.6 "Cn1c(ccc1c2ccc(cc2F)O)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 9FG "SYSTEMATIC NAME" ACDLabs 12.01 "5-(2-fluoro-4-hydroxyphenyl)-1-methyl-1H-pyrrole-2-carbonitrile" 9FG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-(2-fluoranyl-4-oxidanyl-phenyl)-1-methyl-pyrrole-2-carbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9FG "Create component" 2017-05-04 RCSB 9FG "Initial release" 2018-03-14 RCSB #