data_9JH # _chem_comp.id 9JH _chem_comp.name 4-BENZYLBENZAMIDE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H13 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-29 _chem_comp.pdbx_modified_date 2016-09-09 _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 211.259 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9JH _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 5G3M _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 9JH O15 O15 O 0 1 N N N -4.341 -25.068 31.349 4.416 -1.054 0.866 O15 9JH 1 9JH C14 C14 C 0 1 N N N -5.195 -24.491 30.683 3.864 -0.011 0.573 C14 9JH 2 9JH N16 N16 N 0 1 N N N -5.565 -24.986 29.469 4.494 1.164 0.771 N16 9JH 3 9JH C3 C3 C 0 1 Y N N -6.121 -17.741 31.870 -2.908 1.200 -0.153 C3 9JH 4 9JH C4 C4 C 0 1 Y N N -6.368 -18.517 33.003 -2.447 -0.026 -0.595 C4 9JH 5 9JH C5 C5 C 0 1 Y N N -5.670 -18.255 34.178 -2.926 -1.191 -0.024 C5 9JH 6 9JH C7 C7 C 0 1 N N N -7.408 -19.622 32.956 -1.423 -0.094 -1.698 C7 9JH 7 9JH C6 C6 C 0 1 Y N N -4.711 -17.243 34.223 -3.866 -1.129 0.988 C6 9JH 8 9JH C1 C1 C 0 1 Y N N -4.462 -16.479 33.087 -4.326 0.097 1.430 C1 9JH 9 9JH C2 C2 C 0 1 Y N N -5.167 -16.734 31.919 -3.842 1.262 0.863 C2 9JH 10 9JH C10 C10 C 0 1 Y N N -6.891 -22.627 30.654 1.851 -1.248 -0.218 C10 9JH 11 9JH C11 C11 C 0 1 Y N N -5.781 -23.245 31.229 2.504 -0.032 -0.007 C11 9JH 12 9JH C9 C9 C 0 1 Y N N -7.416 -21.455 31.215 0.584 -1.260 -0.764 C9 9JH 13 9JH C8 C8 C 0 1 Y N N -6.845 -20.892 32.345 -0.039 -0.072 -1.102 C8 9JH 14 9JH C13 C13 C 0 1 Y N N -5.736 -21.508 32.922 0.602 1.136 -0.894 C13 9JH 15 9JH C12 C12 C 0 1 Y N N -5.208 -22.671 32.368 1.867 1.163 -0.343 C12 9JH 16 9JH H1 H1 H 0 1 N N N -3.724 -15.691 33.114 -5.056 0.146 2.224 H1 9JH 17 9JH H2 H2 H 0 1 N N N -4.971 -16.142 31.037 -4.202 2.220 1.209 H2 9JH 18 9JH H6 H6 H 0 1 N N N -4.164 -17.053 35.135 -4.240 -2.039 1.433 H6 9JH 19 9JH H3 H3 H 0 1 N N N -6.670 -17.923 30.958 -2.533 2.110 -0.599 H3 9JH 20 9JH H5 H5 H 0 1 N N N -5.873 -18.840 35.063 -2.567 -2.149 -0.370 H5 9JH 21 9JH H71C H71C H 0 0 N N N -7.746 -19.838 33.980 -1.560 -1.015 -2.265 H71C 9JH 22 9JH H72C H72C H 0 0 N N N -8.262 -19.283 32.351 -1.546 0.762 -2.361 H72C 9JH 23 9JH H9 H9 H 0 1 N N N -8.276 -20.985 30.761 0.078 -2.200 -0.929 H9 9JH 24 9JH H13 H13 H 0 1 N N N -5.283 -21.080 33.804 0.110 2.060 -1.159 H13 9JH 25 9JH H10 H10 H 0 1 N N N -7.348 -23.053 29.773 2.338 -2.176 0.040 H10 9JH 26 9JH H12 H12 H 0 1 N N N -4.346 -23.135 32.823 2.367 2.107 -0.182 H12 9JH 27 9JH H161 H161 H 0 0 N N N -5.140 -25.821 29.119 5.388 1.177 1.148 H161 9JH 28 9JH H162 H162 H 0 0 N N N -6.261 -24.514 28.928 4.053 1.996 0.537 H162 9JH 29 # 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 9JH C1 C2 DOUB Y N 1 9JH C1 C6 SING Y N 2 9JH C2 C3 SING Y N 3 9JH C3 C4 DOUB Y N 4 9JH C4 C5 SING Y N 5 9JH C4 C7 SING N N 6 9JH C5 C6 DOUB Y N 7 9JH C7 C8 SING N N 8 9JH C8 C9 SING Y N 9 9JH C8 C13 DOUB Y N 10 9JH C9 C10 DOUB Y N 11 9JH C10 C11 SING Y N 12 9JH C11 C12 DOUB Y N 13 9JH C11 C14 SING N N 14 9JH C12 C13 SING Y N 15 9JH C14 O15 DOUB N N 16 9JH C14 N16 SING N N 17 9JH C1 H1 SING N N 18 9JH C2 H2 SING N N 19 9JH C6 H6 SING N N 20 9JH C3 H3 SING N N 21 9JH C5 H5 SING N N 22 9JH C7 H71C SING N N 23 9JH C7 H72C SING N N 24 9JH C9 H9 SING N N 25 9JH C13 H13 SING N N 26 9JH C10 H10 SING N N 27 9JH C12 H12 SING N N 28 9JH N16 H161 SING N N 29 9JH N16 H162 SING N N 30 # 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 9JH InChI InChI 1.03 "InChI=1S/C14H13NO/c15-14(16)13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,15,16)" 9JH InChIKey InChI 1.03 BGTIIRYHWGADFD-UHFFFAOYSA-N 9JH SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1ccc(Cc2ccccc2)cc1" 9JH SMILES CACTVS 3.385 "NC(=O)c1ccc(Cc2ccccc2)cc1" 9JH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)Cc2ccc(cc2)C(=O)N" 9JH SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)Cc2ccc(cc2)C(=O)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 9JH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-(phenylmethyl)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9JH "Create component" 2016-04-29 EBI 9JH "Initial release" 2016-09-14 RCSB #