data_SLI # _chem_comp.id SLI _chem_comp.name 2-hydroxy-N-phenylbenzamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H11 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-02-15 _chem_comp.pdbx_modified_date 2011-06-04 _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 213.232 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SLI _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 3AE2 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 SLI N N N 0 1 N N N 11.762 -25.118 61.040 0.686 -0.784 -0.020 N SLI 1 SLI C1 C1 C 0 1 Y N N 14.788 -24.954 61.323 -2.649 0.845 0.146 C1 SLI 2 SLI O1 O1 O 0 1 N N N 14.298 -26.200 61.577 -2.277 2.131 0.364 O1 SLI 3 SLI C2 C2 C 0 1 Y N N 13.862 -23.798 61.174 -1.678 -0.156 0.013 C2 SLI 4 SLI O2 O2 O 0 1 N N N 11.779 -22.980 61.727 0.096 1.333 0.303 O2 SLI 5 SLI C3 C3 C 0 1 Y N N 14.399 -22.535 60.915 -2.074 -1.477 -0.210 C3 SLI 6 SLI C4 C4 C 0 1 Y N N 15.780 -22.369 60.789 -3.414 -1.787 -0.299 C4 SLI 7 SLI C5 C5 C 0 1 Y N N 16.650 -23.457 60.924 -4.371 -0.794 -0.167 C5 SLI 8 SLI C6 C6 C 0 1 Y N N 16.161 -24.742 61.188 -3.993 0.514 0.060 C6 SLI 9 SLI C7 C7 C 0 1 N N N 12.377 -23.959 61.322 -0.245 0.182 0.108 C7 SLI 10 SLI C8 C8 C 0 1 Y N N 10.417 -25.307 61.165 2.043 -0.449 -0.041 C8 SLI 11 SLI C9 C9 C 0 1 Y N N 9.552 -24.298 61.611 2.983 -1.316 0.502 C9 SLI 12 SLI C10 C10 C 0 1 Y N N 8.173 -24.498 61.738 4.323 -0.982 0.480 C10 SLI 13 SLI C11 C11 C 0 1 Y N N 7.627 -25.737 61.414 4.729 0.215 -0.082 C11 SLI 14 SLI C12 C12 C 0 1 Y N N 8.479 -26.750 60.964 3.796 1.081 -0.623 C12 SLI 15 SLI C13 C13 C 0 1 Y N N 9.861 -26.540 60.836 2.455 0.750 -0.609 C13 SLI 16 SLI HN HN H 0 1 N N N 12.320 -25.884 60.721 0.414 -1.712 -0.094 HN SLI 17 SLI HO1 HO1 H 0 1 N N N 15.018 -26.817 61.642 -2.143 2.644 -0.445 HO1 SLI 18 SLI H3 H3 H 0 1 N N N 13.743 -21.683 60.812 -1.331 -2.255 -0.314 H3 SLI 19 SLI H4 H4 H 0 1 N N N 16.182 -21.388 60.585 -3.719 -2.809 -0.472 H4 SLI 20 SLI H5 H5 H 0 1 N N N 17.714 -23.303 60.823 -5.419 -1.046 -0.237 H5 SLI 21 SLI H6 H6 H 0 1 N N N 16.847 -25.570 61.287 -4.746 1.282 0.166 H6 SLI 22 SLI H9 H9 H 0 1 N N N 9.964 -23.333 61.865 2.665 -2.250 0.941 H9 SLI 23 SLI H10 H10 H 0 1 N N N 7.537 -23.697 62.085 5.054 -1.656 0.901 H10 SLI 24 SLI H11 H11 H 0 1 N N N 6.566 -25.912 61.508 5.778 0.474 -0.097 H11 SLI 25 SLI H12 H12 H 0 1 N N N 8.065 -27.715 60.709 4.117 2.014 -1.060 H12 SLI 26 SLI H13 H13 H 0 1 N N N 10.496 -27.338 60.481 1.728 1.425 -1.035 H13 SLI 27 # 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 SLI N C7 SING N N 1 SLI N C8 SING N N 2 SLI C1 O1 SING N N 3 SLI C1 C2 DOUB Y N 4 SLI C1 C6 SING Y N 5 SLI C2 C3 SING Y N 6 SLI C2 C7 SING N N 7 SLI O2 C7 DOUB N N 8 SLI C3 C4 DOUB Y N 9 SLI C4 C5 SING Y N 10 SLI C5 C6 DOUB Y N 11 SLI C8 C9 DOUB Y N 12 SLI C8 C13 SING Y N 13 SLI C9 C10 SING Y N 14 SLI C10 C11 DOUB Y N 15 SLI C11 C12 SING Y N 16 SLI C12 C13 DOUB Y N 17 SLI N HN SING N N 18 SLI O1 HO1 SING N N 19 SLI C3 H3 SING N N 20 SLI C4 H4 SING N N 21 SLI C5 H5 SING N N 22 SLI C6 H6 SING N N 23 SLI C9 H9 SING N N 24 SLI C10 H10 SING N N 25 SLI C11 H11 SING N N 26 SLI C12 H12 SING N N 27 SLI C13 H13 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 SLI SMILES_CANONICAL CACTVS 3.352 "Oc1ccccc1C(=O)Nc2ccccc2" SLI SMILES CACTVS 3.352 "Oc1ccccc1C(=O)Nc2ccccc2" SLI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)NC(=O)c2ccccc2O" SLI SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)NC(=O)c2ccccc2O" SLI InChI InChI 1.03 "InChI=1S/C13H11NO2/c15-12-9-5-4-8-11(12)13(16)14-10-6-2-1-3-7-10/h1-9,15H,(H,14,16)" SLI InChIKey InChI 1.03 WKEDVNSFRWHDNR-UHFFFAOYSA-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 SLI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 2-hydroxy-N-phenyl-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 SLI "Create component" 2010-02-15 PDBJ SLI "Modify aromatic_flag" 2011-06-04 RCSB SLI "Modify descriptor" 2011-06-04 RCSB #