data_OHB # _chem_comp.id OHB _chem_comp.name salicylamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H7 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 2-hydroxybenzamide _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-10 _chem_comp.pdbx_modified_date 2020-06-17 _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 137.136 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OHB _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 4K17 _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 OHB O O O 0 1 N N N 67.104 -60.143 -56.039 -2.253 -0.806 0.015 O OHB 1 OHB C C C 0 1 N N N 68.278 -59.809 -56.299 -1.653 0.252 0.004 C OHB 2 OHB N N N 0 1 N N N 69.161 -60.721 -56.953 -2.335 1.414 -0.002 N OHB 3 OHB C1 C1 C 0 1 Y N N 68.865 -58.472 -55.922 -0.177 0.262 0.004 C1 OHB 4 OHB C6 C6 C 0 1 Y N N 70.260 -58.232 -55.798 0.536 -0.944 0.016 C6 OHB 5 OHB O1 O1 O 0 1 N N N 71.214 -59.205 -56.019 -0.127 -2.127 0.028 O1 OHB 6 OHB C5 C5 C 0 1 Y N N 70.716 -56.973 -55.439 1.923 -0.922 0.016 C5 OHB 7 OHB C4 C4 C 0 1 Y N N 69.785 -55.979 -55.211 2.596 0.283 0.003 C4 OHB 8 OHB C3 C3 C 0 1 Y N N 68.421 -56.224 -55.323 1.894 1.478 -0.009 C3 OHB 9 OHB C2 C2 C 0 1 Y N N 67.958 -57.456 -55.709 0.516 1.475 -0.014 C2 OHB 10 OHB H1 H1 H 0 1 N N N 68.840 -61.634 -57.206 -3.305 1.407 0.002 H1 OHB 11 OHB H2 H2 H 0 1 N N N 70.101 -60.447 -57.158 -1.856 2.257 -0.011 H2 OHB 12 OHB H3 H3 H 0 1 N N N 72.079 -58.837 -55.883 -0.319 -2.480 -0.852 H3 OHB 13 OHB H4 H4 H 0 1 N N N 71.773 -56.775 -55.340 2.477 -1.849 0.026 H4 OHB 14 OHB H5 H5 H 0 1 N N N 70.124 -54.990 -54.940 3.676 0.295 0.003 H5 OHB 15 OHB H6 H6 H 0 1 N N N 67.717 -55.435 -55.103 2.430 2.416 -0.019 H6 OHB 16 OHB H7 H7 H 0 1 N N N 66.900 -57.627 -55.844 -0.026 2.408 -0.028 H7 OHB 17 # # 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 OHB N C SING N N 1 OHB C O DOUB N N 2 OHB C C1 SING N N 3 OHB O1 C6 SING N N 4 OHB C1 C6 DOUB Y N 5 OHB C1 C2 SING Y N 6 OHB C6 C5 SING Y N 7 OHB C2 C3 DOUB Y N 8 OHB C5 C4 DOUB Y N 9 OHB C3 C4 SING Y N 10 OHB N H1 SING N N 11 OHB N H2 SING N N 12 OHB O1 H3 SING N N 13 OHB C5 H4 SING N N 14 OHB C4 H5 SING N N 15 OHB C3 H6 SING N N 16 OHB C2 H7 SING N N 17 # # 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 OHB SMILES ACDLabs 12.01 "O=C(c1ccccc1O)N" OHB InChI InChI 1.03 "InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)" OHB InChIKey InChI 1.03 SKZKKFZAGNVIMN-UHFFFAOYSA-N OHB SMILES_CANONICAL CACTVS 3.370 "NC(=O)c1ccccc1O" OHB SMILES CACTVS 3.370 "NC(=O)c1ccccc1O" OHB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)C(=O)N)O" OHB SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)C(=O)N)O" # # 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 OHB "SYSTEMATIC NAME" ACDLabs 12.01 2-hydroxybenzamide OHB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 2-oxidanylbenzamide # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OHB "Create component" 2013-04-10 RCSB OHB "Initial release" 2013-10-09 RCSB OHB "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id OHB _pdbx_chem_comp_synonyms.name 2-hydroxybenzamide _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##