data_EXB # _chem_comp.id EXB _chem_comp.name "3-(1H-benzimidazol-1-yl)propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H10 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-11-12 _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 190.199 _chem_comp.one_letter_code X _chem_comp.three_letter_code EXB _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 3EXB _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.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 EXB C2 C2 C 0 1 Y N N N N N 30.771 90.989 45.397 -1.314 -1.444 0.380 C2 EXB 1 EXB C5 C5 C 0 1 Y N N N N N 31.336 91.325 48.144 -3.528 0.062 -0.379 C5 EXB 2 EXB C4 C4 C 0 1 Y N N N N N 30.182 91.873 47.577 -3.638 -1.288 -0.203 C4 EXB 3 EXB C3 C3 C 0 1 Y N N N N N 29.916 91.708 46.218 -2.538 -2.045 0.176 C3 EXB 4 EXB C6 C6 C 0 1 Y N N N N N 32.189 90.598 47.318 -2.298 0.693 -0.177 C6 EXB 5 EXB C11 C11 C 0 1 N N N N N N 32.545 89.436 42.901 2.023 0.045 -0.533 C11 EXB 6 EXB C10 C10 C 0 1 N N N N N N 33.307 89.161 44.136 1.242 0.488 0.706 C10 EXB 7 EXB N9 N9 N 0 1 Y N N N N N 32.946 89.691 45.454 -0.134 0.816 0.325 N9 EXB 8 EXB C1 C1 C 0 1 Y N N N N N 31.930 90.441 45.951 -1.183 -0.073 0.206 C1 EXB 9 EXB C8 C8 C 0 1 Y N N N N N 33.790 89.408 46.463 -0.614 2.052 0.024 C8 EXB 10 EXB N7 N7 N 0 1 Y N N N N N 33.345 89.950 47.594 -1.879 1.981 -0.270 N7 EXB 11 EXB C12 C12 C 0 1 N N N Y N Y 33.249 89.440 41.746 3.438 -0.292 -0.142 C12 EXB 12 EXB O O O 0 1 N N N Y N Y 34.474 89.274 41.764 3.787 -0.189 1.010 O EXB 13 EXB H2 H2 H 0 1 N N N N N N 30.545 90.855 44.349 -0.462 -2.036 0.679 H2 EXB 14 EXB H5 H5 H 0 1 N N N N N N 31.559 91.461 49.192 -4.391 0.641 -0.674 H5 EXB 15 EXB H4 H4 H 0 1 N N N N N N 29.492 92.428 48.195 -4.591 -1.772 -0.360 H4 EXB 16 EXB H3 H3 H 0 1 N N N N N N 29.025 92.150 45.796 -2.641 -3.111 0.311 H3 EXB 17 EXB H11 H11 H 0 1 N N N N N N 31.777 88.653 42.811 1.547 -0.835 -0.967 H11 EXB 18 EXB H10 H10 H 0 1 N N N N N N 33.274 88.068 44.252 1.234 -0.319 1.438 H10 EXB 19 EXB H10A H10A H 0 0 N N N N N N 34.249 89.692 43.936 1.719 1.367 1.140 H10A EXB 20 EXB H8 H8 H 0 1 N N N N N N 34.695 88.827 46.369 -0.030 2.961 0.029 H8 EXB 21 EXB OXT OXT O 0 1 N Y N Y N Y 32.575 89.637 40.500 4.312 -0.708 -1.073 OXT EXB 22 EXB H9 H9 H 0 1 N N N N N N 32.158 90.459 43.014 2.031 0.852 -1.266 H9 EXB 23 EXB HXT HXT H 0 1 N Y N Y N Y 33.206 89.613 39.791 5.208 -0.913 -0.774 HXT EXB 24 # 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 EXB C2 C3 DOUB Y N 1 EXB C2 C1 SING Y N 2 EXB C2 H2 SING N N 3 EXB C5 C4 DOUB Y N 4 EXB C5 C6 SING Y N 5 EXB C5 H5 SING N N 6 EXB C4 C3 SING Y N 7 EXB C4 H4 SING N N 8 EXB C3 H3 SING N N 9 EXB C6 C1 DOUB Y N 10 EXB C6 N7 SING Y N 11 EXB C11 C10 SING N N 12 EXB C11 C12 SING N N 13 EXB C11 H11 SING N N 14 EXB C10 N9 SING N N 15 EXB C10 H10 SING N N 16 EXB C10 H10A SING N N 17 EXB N9 C1 SING Y N 18 EXB N9 C8 SING Y N 19 EXB C8 N7 DOUB Y N 20 EXB C8 H8 SING N N 21 EXB C12 O DOUB N N 22 EXB C12 OXT SING N N 23 EXB C11 H9 SING N N 24 EXB OXT HXT SING N N 25 # 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 EXB SMILES ACDLabs 10.04 "O=C(O)CCn1c2ccccc2nc1" EXB SMILES_CANONICAL CACTVS 3.341 "OC(=O)CCn1cnc2ccccc12" EXB SMILES CACTVS 3.341 "OC(=O)CCn1cnc2ccccc12" EXB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)ncn2CCC(=O)O" EXB SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)ncn2CCC(=O)O" EXB InChI InChI 1.03 "InChI=1S/C10H10N2O2/c13-10(14)5-6-12-7-11-8-3-1-2-4-9(8)12/h1-4,7H,5-6H2,(H,13,14)" EXB InChIKey InChI 1.03 XKGRXBQGCQJOHQ-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 EXB "SYSTEMATIC NAME" ACDLabs 10.04 "3-(1H-benzimidazol-1-yl)propanoic acid" EXB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-(benzimidazol-1-yl)propanoic 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 EXB "Create component" 2008-11-12 RCSB EXB "Modify aromatic_flag" 2011-06-04 RCSB EXB "Modify descriptor" 2011-06-04 RCSB EXB "Modify backbone" 2023-11-03 PDBE #