data_UVJ # _chem_comp.id UVJ _chem_comp.name "3-(2-methyl-1H-benzimidazol-1-yl)propanamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H13 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-06-02 _chem_comp.pdbx_modified_date 2020-06-12 _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 203.240 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UVJ _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 5RK8 _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 UVJ N1 N1 N 0 1 Y N N -19.382 13.426 25.962 -0.118 -0.543 -0.334 N1 UVJ 1 UVJ C4 C1 C 0 1 Y N N -23.148 11.850 26.516 -3.707 1.405 0.223 C4 UVJ 2 UVJ C5 C2 C 0 1 Y N N -22.633 12.599 27.596 -2.644 2.210 -0.158 C5 UVJ 3 UVJ C6 C3 C 0 1 Y N N -21.366 13.160 27.545 -1.391 1.666 -0.354 C6 UVJ 4 UVJ C7 C4 C 0 1 Y N N -20.638 12.963 26.380 -1.203 0.300 -0.199 C7 UVJ 5 UVJ C8 C5 C 0 1 N N N -18.470 14.232 26.748 1.242 -0.153 -0.715 C8 UVJ 6 UVJ C10 C6 C 0 1 N N N -17.273 16.415 26.636 3.445 0.587 0.150 C10 UVJ 7 UVJ N N2 N 0 1 Y N N -20.217 12.187 24.248 -1.810 -1.786 0.261 N UVJ 8 UVJ C C7 C 0 1 N N N -17.985 13.272 23.873 0.324 -3.033 -0.060 C UVJ 9 UVJ O O1 O 0 1 N N N -16.688 17.150 25.877 3.767 0.600 -1.020 O UVJ 10 UVJ C1 C8 C 0 1 Y N N -19.193 12.939 24.671 -0.544 -1.801 -0.042 C1 UVJ 11 UVJ C2 C9 C 0 1 Y N N -21.144 12.194 25.295 -2.284 -0.516 0.178 C2 UVJ 12 UVJ C3 C10 C 0 1 Y N N -22.412 11.608 25.352 -3.538 0.060 0.392 C3 UVJ 13 UVJ C9 C11 C 0 1 N N N -18.573 15.718 26.320 2.046 0.186 0.542 C9 UVJ 14 UVJ N2 N3 N 0 1 N N N -16.722 16.180 27.855 4.338 0.930 1.098 N2 UVJ 15 UVJ H1 H1 H 0 1 N N N -24.148 11.449 26.592 -4.683 1.844 0.373 H1 UVJ 16 UVJ H2 H2 H 0 1 N N N -23.238 12.738 28.480 -2.797 3.269 -0.304 H2 UVJ 17 UVJ H3 H3 H 0 1 N N N -20.964 13.724 28.374 -0.567 2.297 -0.651 H3 UVJ 18 UVJ H4 H4 H 0 1 N N N -18.729 14.141 27.813 1.722 -0.978 -1.242 H4 UVJ 19 UVJ H5 H5 H 0 1 N N N -17.441 13.878 26.589 1.200 0.720 -1.366 H5 UVJ 20 UVJ H6 H6 H 0 1 N N N -18.061 12.805 22.880 0.294 -3.483 -1.052 H6 UVJ 21 UVJ H7 H7 H 0 1 N N N -17.910 14.364 23.760 1.350 -2.757 0.183 H7 UVJ 22 UVJ H8 H8 H 0 1 N N N -17.090 12.894 24.388 -0.045 -3.748 0.675 H8 UVJ 23 UVJ H9 H9 H 0 1 N N N -22.800 11.004 24.545 -4.373 -0.557 0.689 H9 UVJ 24 UVJ H10 H10 H 0 1 N N N -19.394 16.203 26.869 1.566 1.010 1.069 H10 UVJ 25 UVJ H11 H11 H 0 1 N N N -18.769 15.777 25.239 2.087 -0.687 1.193 H11 UVJ 26 UVJ H12 H12 H 0 1 N N N -15.855 16.611 28.103 5.239 1.188 0.846 H12 UVJ 27 UVJ H13 H13 H 0 1 N N N -17.184 15.576 28.504 4.081 0.920 2.034 H13 UVJ 28 # # 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 UVJ C C1 SING N N 1 UVJ N C1 DOUB Y N 2 UVJ N C2 SING Y N 3 UVJ C1 N1 SING Y N 4 UVJ C2 C3 DOUB Y N 5 UVJ C2 C7 SING Y N 6 UVJ C3 C4 SING Y N 7 UVJ O C10 DOUB N N 8 UVJ N1 C7 SING Y N 9 UVJ N1 C8 SING N N 10 UVJ C9 C10 SING N N 11 UVJ C9 C8 SING N N 12 UVJ C7 C6 DOUB Y N 13 UVJ C4 C5 DOUB Y N 14 UVJ C10 N2 SING N N 15 UVJ C6 C5 SING Y N 16 UVJ C4 H1 SING N N 17 UVJ C5 H2 SING N N 18 UVJ C6 H3 SING N N 19 UVJ C8 H4 SING N N 20 UVJ C8 H5 SING N N 21 UVJ C H6 SING N N 22 UVJ C H7 SING N N 23 UVJ C H8 SING N N 24 UVJ C3 H9 SING N N 25 UVJ C9 H10 SING N N 26 UVJ C9 H11 SING N N 27 UVJ N2 H12 SING N N 28 UVJ N2 H13 SING N N 29 # # 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 UVJ SMILES ACDLabs 12.01 "n2(c1ccccc1nc2C)CCC(N)=O" UVJ InChI InChI 1.03 "InChI=1S/C11H13N3O/c1-8-13-9-4-2-3-5-10(9)14(8)7-6-11(12)15/h2-5H,6-7H2,1H3,(H2,12,15)" UVJ InChIKey InChI 1.03 HZTUIHZIQKFSIL-UHFFFAOYSA-N UVJ SMILES_CANONICAL CACTVS 3.385 "Cc1nc2ccccc2n1CCC(N)=O" UVJ SMILES CACTVS 3.385 "Cc1nc2ccccc2n1CCC(N)=O" UVJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1nc2ccccc2n1CCC(=O)N" UVJ SMILES "OpenEye OEToolkits" 2.0.7 "Cc1nc2ccccc2n1CCC(=O)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 UVJ "SYSTEMATIC NAME" ACDLabs 12.01 "3-(2-methyl-1H-benzimidazol-1-yl)propanamide" UVJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-(2-methylbenzimidazol-1-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 UVJ "Create component" 2020-06-02 RCSB UVJ "Initial release" 2020-06-17 RCSB ##