data_5SH # _chem_comp.id 5SH _chem_comp.name 4-phenylpyridine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H9 N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-21 _chem_comp.pdbx_modified_date 2016-05-20 _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 155.196 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5SH _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 5EWD _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 5SH CAF C1 C 0 1 Y N N 8.863 -10.159 6.451 -1.460 1.205 0.005 CAF 5SH 1 5SH CAB C2 C 0 1 Y N N 8.917 -9.325 7.564 -2.840 1.199 0.003 CAB 5SH 2 5SH CAA C3 C 0 1 Y N N 8.052 -8.240 7.661 -3.529 0.000 -0.001 CAA 5SH 3 5SH CAC C4 C 0 1 Y N N 7.132 -7.990 6.649 -2.840 -1.199 -0.003 CAC 5SH 4 5SH CAG C5 C 0 1 Y N N 7.077 -8.827 5.539 -1.460 -1.205 -0.002 CAG 5SH 5 5SH CAK C6 C 0 1 Y N N 7.941 -9.914 5.438 -0.761 0.000 -0.003 CAK 5SH 6 5SH CAL C7 C 0 1 Y N N 7.886 -10.748 4.322 0.723 0.000 -0.002 CAL 5SH 7 5SH CAH C8 C 0 1 Y N N 9.053 -11.328 3.835 1.441 1.199 -0.003 CAH 5SH 8 5SH CAD C9 C 0 1 Y N N 9.013 -12.150 2.720 2.820 1.154 -0.002 CAD 5SH 9 5SH NAJ N1 N 0 1 Y N N 7.792 -12.410 2.080 3.459 -0.000 -0.000 NAJ 5SH 10 5SH CAE C10 C 0 1 Y N N 6.619 -11.824 2.570 2.820 -1.154 0.001 CAE 5SH 11 5SH CAI C11 C 0 1 Y N N 6.672 -10.994 3.686 1.441 -1.199 0.007 CAI 5SH 12 5SH H1 H1 H 0 1 N N N 9.538 -10.998 6.373 -0.923 2.142 0.009 H1 5SH 13 5SH H2 H2 H 0 1 N N N 9.630 -9.520 8.352 -3.383 2.133 0.005 H2 5SH 14 5SH H3 H3 H 0 1 N N N 8.095 -7.591 8.523 -4.609 0.000 -0.002 H3 5SH 15 5SH H4 H4 H 0 1 N N N 6.461 -7.147 6.724 -3.383 -2.133 -0.006 H4 5SH 16 5SH H5 H5 H 0 1 N N N 6.362 -8.633 4.753 -0.923 -2.142 -0.003 H5 5SH 17 5SH H6 H6 H 0 1 N N N 9.995 -11.137 4.328 0.924 2.147 -0.006 H6 5SH 18 5SH H7 H7 H 0 1 N N N 9.924 -12.591 2.343 3.383 2.075 -0.003 H7 5SH 19 5SH H8 H8 H 0 1 N N N 5.674 -12.016 2.083 3.383 -2.075 0.003 H8 5SH 20 5SH H9 H9 H 0 1 N N N 5.767 -10.539 4.060 0.924 -2.147 0.008 H9 5SH 21 # 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 5SH NAJ CAE DOUB Y N 1 5SH NAJ CAD SING Y N 2 5SH CAE CAI SING Y N 3 5SH CAD CAH DOUB Y N 4 5SH CAI CAL DOUB Y N 5 5SH CAH CAL SING Y N 6 5SH CAL CAK SING N N 7 5SH CAK CAG DOUB Y N 8 5SH CAK CAF SING Y N 9 5SH CAG CAC SING Y N 10 5SH CAF CAB DOUB Y N 11 5SH CAC CAA DOUB Y N 12 5SH CAB CAA SING Y N 13 5SH CAF H1 SING N N 14 5SH CAB H2 SING N N 15 5SH CAA H3 SING N N 16 5SH CAC H4 SING N N 17 5SH CAG H5 SING N N 18 5SH CAH H6 SING N N 19 5SH CAD H7 SING N N 20 5SH CAE H8 SING N N 21 5SH CAI H9 SING N N 22 # 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 5SH InChI InChI 1.03 "InChI=1S/C11H9N/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-9H" 5SH InChIKey InChI 1.03 JVZRCNQLWOELDU-UHFFFAOYSA-N 5SH SMILES_CANONICAL CACTVS 3.385 "c1ccc(cc1)c2ccncc2" 5SH SMILES CACTVS 3.385 "c1ccc(cc1)c2ccncc2" 5SH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)c2ccncc2" 5SH SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)c2ccncc2" # 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 5SH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 4-phenylpyridine # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5SH "Create component" 2015-11-21 EBI 5SH "Initial release" 2016-05-25 RCSB #