data_TRM # _chem_comp.id TRM _chem_comp.name "1H-BENOXIMIDAZOLE-2-CARBOXYLIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H6 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-09-12 _chem_comp.pdbx_modified_date 2023-11-03 _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 162.145 _chem_comp.one_letter_code ? _chem_comp.three_letter_code TRM _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1FQ4 _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 TRM NG NG N 0 1 Y N N N N N -20.555 60.316 35.888 1.043 0.003 0.403 NG TRM 1 TRM CD1 CD1 C 0 1 Y N N N N N -20.390 61.607 36.216 -0.029 -0.000 1.152 CD1 TRM 2 TRM NE1 NE1 N 0 1 Y N N N N N -21.528 61.984 36.999 -1.147 -0.000 0.359 NE1 TRM 3 TRM CE2 CE2 C 0 1 Y N N N N N -22.318 60.945 37.124 -0.716 -0.000 -0.946 CE2 TRM 4 TRM CZ2 CZ2 C 0 1 Y N N N N N -23.497 60.869 37.777 -1.361 0.000 -2.176 CZ2 TRM 5 TRM CH2 CH2 C 0 1 Y N N N N N -24.185 59.663 37.794 -0.619 0.000 -3.337 CH2 TRM 6 TRM CZ3 CZ3 C 0 1 Y N N N N N -23.632 58.562 37.149 0.768 -0.000 -3.287 CZ3 TRM 7 TRM CE3 CE3 C 0 1 Y N N N N N -22.423 58.640 36.472 1.423 -0.001 -2.090 CE3 TRM 8 TRM CD2 CD2 C 0 1 Y N N N N N -21.739 59.858 36.471 0.692 -0.000 -0.894 CD2 TRM 9 TRM C C C 0 1 N N N Y N Y -19.337 62.709 35.972 -0.034 -0.000 2.631 C TRM 10 TRM O O O 0 1 N N N Y N Y -18.345 62.443 35.291 -1.088 0.000 3.234 O TRM 11 TRM OXT OXT O 0 1 N Y N Y N Y -19.613 63.857 36.567 1.129 -0.001 3.308 OXT TRM 12 TRM HE11 1HE1 H 0 0 N N N N N N -21.749 62.886 37.418 -2.069 -0.000 0.662 HE11 TRM 13 TRM HZ21 1HZ2 H 0 0 N N N N N N -23.887 61.767 38.282 -2.440 0.000 -2.222 HZ21 TRM 14 TRM HH21 1HH2 H 0 0 N N N N N N -25.155 59.580 38.311 -1.121 0.000 -4.293 HH21 TRM 15 TRM HZ31 1HZ3 H 0 0 N N N N N N -24.168 57.598 37.175 1.336 -0.001 -4.206 HZ31 TRM 16 TRM HE31 1HE3 H 0 0 N N N N N N -22.016 57.757 35.949 2.503 -0.001 -2.064 HE31 TRM 17 TRM HXT HXT H 0 1 N Y N Y N Y -18.964 64.535 36.416 1.125 -0.000 4.275 HXT TRM 18 # 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 TRM NG CD1 DOUB Y N 1 TRM NG CD2 SING Y N 2 TRM CD1 NE1 SING Y N 3 TRM CD1 C SING N N 4 TRM NE1 CE2 SING Y N 5 TRM NE1 HE11 SING N N 6 TRM CE2 CZ2 DOUB Y N 7 TRM CE2 CD2 SING Y N 8 TRM CZ2 CH2 SING Y N 9 TRM CZ2 HZ21 SING N N 10 TRM CH2 CZ3 DOUB Y N 11 TRM CH2 HH21 SING N N 12 TRM CZ3 CE3 SING Y N 13 TRM CZ3 HZ31 SING N N 14 TRM CE3 CD2 DOUB Y N 15 TRM CE3 HE31 SING N N 16 TRM C O DOUB N N 17 TRM C OXT SING N N 18 TRM OXT HXT SING N N 19 # 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 TRM SMILES ACDLabs 10.04 "O=C(O)c2nc1ccccc1n2" TRM SMILES_CANONICAL CACTVS 3.341 "OC(=O)c1[nH]c2ccccc2n1" TRM SMILES CACTVS 3.341 "OC(=O)c1[nH]c2ccccc2n1" TRM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)[nH]c(n2)C(=O)O" TRM SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)[nH]c(n2)C(=O)O" TRM InChI InChI 1.03 "InChI=1S/C8H6N2O2/c11-8(12)7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10)(H,11,12)" TRM InChIKey InChI 1.03 RHXSYTACTOMVLJ-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 TRM "SYSTEMATIC NAME" ACDLabs 10.04 "1H-benzimidazole-2-carboxylic acid" TRM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1H-benzimidazole-2-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site TRM "Create component" 2000-09-12 EBI TRM "Modify descriptor" 2011-06-04 RCSB TRM "Modify backbone" 2023-11-03 PDBE #