data_GTJ # _chem_comp.id GTJ _chem_comp.name "~{N}-(1-propylbenzimidazol-2-yl)propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H17 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-01 _chem_comp.pdbx_modified_date 2019-04-05 _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 231.294 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GTJ _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 5QI0 _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 GTJ N1 N1 N 0 1 Y N N 18.410 21.786 25.547 -0.683 0.702 -0.342 N1 GTJ 1 GTJ N3 N2 N 0 1 N N N 17.005 21.465 23.566 1.741 0.449 -0.235 N3 GTJ 2 GTJ C4 C1 C 0 1 Y N N 19.465 22.648 25.846 -1.763 -0.151 -0.193 C4 GTJ 3 GTJ C5 C2 C 0 1 Y N N 20.231 22.810 26.992 -3.138 0.017 -0.262 C5 GTJ 4 GTJ C6 C3 C 0 1 Y N N 21.207 23.792 26.961 -3.972 -1.064 -0.060 C6 GTJ 5 GTJ C7 C4 C 0 1 Y N N 21.419 24.579 25.826 -3.444 -2.318 0.211 C7 GTJ 6 GTJ C8 C5 C 0 1 Y N N 20.652 24.423 24.695 -2.082 -2.502 0.283 C8 GTJ 7 GTJ C10 C6 C 0 1 Y N N 18.034 22.082 24.247 0.448 -0.041 -0.166 C10 GTJ 8 GTJ C13 C7 C 0 1 N N N 15.614 19.612 21.573 5.186 -0.983 0.133 C13 GTJ 9 GTJ C1 C8 C 0 1 N N N 16.423 20.020 28.324 -0.862 4.423 0.360 C1 GTJ 10 GTJ C2 C9 C 0 1 N N N 16.906 21.183 27.470 -0.799 2.926 0.670 C2 GTJ 11 GTJ C3 C10 C 0 1 N N N 17.873 20.717 26.404 -0.743 2.136 -0.639 C3 GTJ 12 GTJ C9 C11 C 0 1 Y N N 19.660 23.445 24.715 -1.223 -1.419 0.081 C9 GTJ 13 GTJ N2 N3 N 0 1 Y N N 18.766 23.059 23.721 0.129 -1.286 0.079 N2 GTJ 14 GTJ C11 C12 C 0 1 N N N 16.609 21.817 22.310 2.787 -0.379 -0.044 C11 GTJ 15 GTJ O1 O1 O 0 1 N N N 17.198 22.667 21.635 2.596 -1.554 0.189 O1 GTJ 16 GTJ C12 C13 C 0 1 N N N 15.385 21.087 21.802 4.194 0.154 -0.119 C12 GTJ 17 GTJ H1 H1 H 0 1 N N N 16.522 20.716 24.020 1.894 1.389 -0.421 H1 GTJ 18 GTJ H2 H2 H 0 1 N N N 20.073 22.198 27.868 -3.554 0.990 -0.472 H2 GTJ 19 GTJ H3 H3 H 0 1 N N N 21.819 23.954 27.836 -5.042 -0.932 -0.114 H3 GTJ 20 GTJ H4 H4 H 0 1 N N N 22.200 25.324 25.837 -4.108 -3.155 0.367 H4 GTJ 21 GTJ H5 H5 H 0 1 N N N 20.813 25.037 23.822 -1.678 -3.481 0.495 H5 GTJ 22 GTJ H6 H6 H 0 1 N N N 14.686 19.149 21.206 5.010 -1.406 1.123 H6 GTJ 23 GTJ H7 H7 H 0 1 N N N 16.411 19.476 20.827 5.050 -1.758 -0.622 H7 GTJ 24 GTJ H8 H8 H 0 1 N N N 15.912 19.136 22.519 6.203 -0.597 0.079 H8 GTJ 25 GTJ H9 H9 H 0 1 N N N 15.723 20.391 29.088 0.025 4.715 -0.203 H9 GTJ 26 GTJ H10 H10 H 0 1 N N N 15.913 19.284 27.686 -1.753 4.635 -0.231 H10 GTJ 27 GTJ H11 H11 H 0 1 N N N 17.284 19.544 28.816 -0.902 4.986 1.292 H11 GTJ 28 GTJ H12 H12 H 0 1 N N N 17.411 21.917 28.116 0.092 2.714 1.261 H12 GTJ 29 GTJ H13 H13 H 0 1 N N N 16.039 21.656 26.986 -1.686 2.634 1.232 H13 GTJ 30 GTJ H14 H14 H 0 1 N N N 17.351 19.993 25.761 0.145 2.428 -1.201 H14 GTJ 31 GTJ H15 H15 H 0 1 N N N 18.719 20.221 26.903 -1.633 2.348 -1.230 H15 GTJ 32 GTJ H16 H16 H 0 1 N N N 15.078 21.543 20.849 4.330 0.929 0.636 H16 GTJ 33 GTJ H17 H17 H 0 1 N N N 14.579 21.203 22.541 4.370 0.577 -1.109 H17 GTJ 34 # # 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 GTJ C13 C12 SING N N 1 GTJ O1 C11 DOUB N N 2 GTJ C12 C11 SING N N 3 GTJ C11 N3 SING N N 4 GTJ N3 C10 SING N N 5 GTJ N2 C10 DOUB Y N 6 GTJ N2 C9 SING Y N 7 GTJ C10 N1 SING Y N 8 GTJ C8 C9 DOUB Y N 9 GTJ C8 C7 SING Y N 10 GTJ C9 C4 SING Y N 11 GTJ N1 C4 SING Y N 12 GTJ N1 C3 SING N N 13 GTJ C7 C6 DOUB Y N 14 GTJ C4 C5 DOUB Y N 15 GTJ C3 C2 SING N N 16 GTJ C6 C5 SING Y N 17 GTJ C2 C1 SING N N 18 GTJ N3 H1 SING N N 19 GTJ C5 H2 SING N N 20 GTJ C6 H3 SING N N 21 GTJ C7 H4 SING N N 22 GTJ C8 H5 SING N N 23 GTJ C13 H6 SING N N 24 GTJ C13 H7 SING N N 25 GTJ C13 H8 SING N N 26 GTJ C1 H9 SING N N 27 GTJ C1 H10 SING N N 28 GTJ C1 H11 SING N N 29 GTJ C2 H12 SING N N 30 GTJ C2 H13 SING N N 31 GTJ C3 H14 SING N N 32 GTJ C3 H15 SING N N 33 GTJ C12 H16 SING N N 34 GTJ C12 H17 SING N N 35 # # 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 GTJ InChI InChI 1.03 "InChI=1S/C13H17N3O/c1-3-9-16-11-8-6-5-7-10(11)14-13(16)15-12(17)4-2/h5-8H,3-4,9H2,1-2H3,(H,14,15,17)" GTJ InChIKey InChI 1.03 KFQGOQCGYCFOQG-UHFFFAOYSA-N GTJ SMILES_CANONICAL CACTVS 3.385 "CCCn1c(NC(=O)CC)nc2ccccc12" GTJ SMILES CACTVS 3.385 "CCCn1c(NC(=O)CC)nc2ccccc12" GTJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCn1c2ccccc2nc1NC(=O)CC" GTJ SMILES "OpenEye OEToolkits" 2.0.6 "CCCn1c2ccccc2nc1NC(=O)CC" # _pdbx_chem_comp_identifier.comp_id GTJ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "~{N}-(1-propylbenzimidazol-2-yl)propanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GTJ "Create component" 2018-06-01 RCSB GTJ "Initial release" 2019-04-10 RCSB ##