data_41L # _chem_comp.id 41L _chem_comp.name "N-(1H-benzimidazol-1-yl)-2-phenylacetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 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 2010-11-19 _chem_comp.pdbx_modified_date 2011-10-28 _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 251.283 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 41L _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 3PMY _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 41L C1 C1 C 0 1 Y N N -2.518 7.939 6.801 -3.302 0.683 -0.002 C1 41L 1 41L C2 C2 C 0 1 N N N -1.174 7.509 7.314 -1.991 1.427 -0.007 C2 41L 2 41L C3 C3 C 0 1 N N N -1.076 6.507 8.431 -0.853 0.439 -0.004 C3 41L 3 41L N4 N4 N 0 1 N N N -0.482 5.289 8.020 0.421 0.879 -0.007 N4 41L 4 41L N5 N5 N 0 1 Y N N -0.207 4.419 8.869 1.479 -0.039 -0.004 N5 41L 5 41L O6 O6 O 0 1 N N N -1.441 6.653 9.601 -1.083 -0.752 0.001 O6 41L 6 41L C7 C7 C 0 1 Y N N -3.309 7.077 6.029 -3.901 0.331 -1.197 C7 41L 7 41L C8 C8 C 0 1 Y N N -4.555 7.493 5.582 -5.101 -0.356 -1.193 C8 41L 8 41L C9 C9 C 0 1 Y N N -5.042 8.769 5.835 -5.700 -0.692 0.006 C9 41L 9 41L C10 C10 C 0 1 Y N N -4.264 9.621 6.613 -5.100 -0.341 1.201 C10 41L 10 41L C11 C11 C 0 1 Y N N -3.022 9.211 7.073 -3.901 0.347 1.197 C11 41L 11 41L C12 C12 C 0 1 Y N N -1.165 3.712 9.611 2.826 0.265 -0.002 C12 41L 12 41L C13 C13 C 0 1 Y N N -0.435 2.863 10.444 3.501 -0.967 0.001 C13 41L 13 41L N14 N14 N 0 1 Y N N 0.913 3.097 10.184 2.553 -1.939 -0.000 N14 41L 14 41L C15 C15 C 0 1 Y N N 1.038 4.041 9.227 1.370 -1.395 0.002 C15 41L 15 41L C16 C16 C 0 1 Y N N -2.568 3.745 9.617 3.550 1.449 -0.001 C16 41L 16 41L C17 C17 C 0 1 Y N N -3.187 2.861 10.512 4.928 1.407 0.002 C17 41L 17 41L C18 C18 C 0 1 Y N N -2.444 1.997 11.312 5.595 0.190 0.005 C18 41L 18 41L C19 C19 C 0 1 Y N N -1.043 1.989 11.333 4.899 -0.985 0.004 C19 41L 19 41L H2 H2 H 0 1 N N N -0.651 7.061 6.457 -1.930 2.049 -0.900 H2 41L 20 41L H2A H2A H 0 1 N N N -0.682 8.422 7.681 -1.928 2.057 0.880 H2A 41L 21 41L HN4 HN4 H 0 1 N N N -0.284 5.128 7.053 0.605 1.832 -0.012 HN4 41L 22 41L H7 H7 H 0 1 N N N -2.949 6.089 5.782 -3.432 0.594 -2.135 H7 41L 23 41L H8 H8 H 0 1 N N N -5.166 6.803 5.019 -5.569 -0.630 -2.127 H8 41L 24 41L H9 H9 H 0 1 N N N -5.995 9.090 5.440 -6.638 -1.228 0.009 H9 41L 25 41L H10 H10 H 0 1 N N N -4.630 10.607 6.860 -5.569 -0.604 2.138 H10 41L 26 41L H11 H11 H 0 1 N N N -2.427 9.896 7.659 -3.431 0.617 2.130 H11 41L 27 41L H15 H15 H 0 1 N N N 1.964 4.423 8.823 0.438 -1.941 0.005 H15 41L 28 41L H16 H16 H 0 1 N N N -3.132 4.406 8.976 3.036 2.399 -0.003 H16 41L 29 41L H17 H17 H 0 1 N N N -4.265 2.850 10.582 5.493 2.328 0.002 H17 41L 30 41L H18 H18 H 0 1 N N N -2.972 1.300 11.946 6.674 0.172 0.007 H18 41L 31 41L H19 H19 H 0 1 N N N -0.477 1.349 11.994 5.428 -1.927 0.006 H19 41L 32 # 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 41L C7 C1 DOUB Y N 1 41L C1 C11 SING Y N 2 41L C1 C2 SING N N 3 41L C2 C3 SING N N 4 41L C2 H2 SING N N 5 41L C2 H2A SING N N 6 41L N4 C3 SING N N 7 41L C3 O6 DOUB N N 8 41L N4 N5 SING N N 9 41L N4 HN4 SING N N 10 41L N5 C15 SING Y N 11 41L N5 C12 SING Y N 12 41L C8 C7 SING Y N 13 41L C7 H7 SING N N 14 41L C8 C9 DOUB Y N 15 41L C8 H8 SING N N 16 41L C9 C10 SING Y N 17 41L C9 H9 SING N N 18 41L C10 C11 DOUB Y N 19 41L C10 H10 SING N N 20 41L C11 H11 SING N N 21 41L C12 C16 SING Y N 22 41L C12 C13 DOUB Y N 23 41L N14 C13 SING Y N 24 41L C13 C19 SING Y N 25 41L C15 N14 DOUB Y N 26 41L C15 H15 SING N N 27 41L C16 C17 DOUB Y N 28 41L C16 H16 SING N N 29 41L C17 C18 SING Y N 30 41L C17 H17 SING N N 31 41L C18 C19 DOUB Y N 32 41L C18 H18 SING N N 33 41L C19 H19 SING N N 34 # 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 41L SMILES ACDLabs 12.01 "O=C(Nn1c2ccccc2nc1)Cc3ccccc3" 41L SMILES_CANONICAL CACTVS 3.370 "O=C(Cc1ccccc1)Nn2cnc3ccccc23" 41L SMILES CACTVS 3.370 "O=C(Cc1ccccc1)Nn2cnc3ccccc23" 41L SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)CC(=O)Nn2cnc3c2cccc3" 41L SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)CC(=O)Nn2cnc3c2cccc3" 41L InChI InChI 1.03 "InChI=1S/C15H13N3O/c19-15(10-12-6-2-1-3-7-12)17-18-11-16-13-8-4-5-9-14(13)18/h1-9,11H,10H2,(H,17,19)" 41L InChIKey InChI 1.03 LGOMVYVBROQGHX-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 41L "SYSTEMATIC NAME" ACDLabs 12.01 "N-(1H-benzimidazol-1-yl)-2-phenylacetamide" 41L "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-(benzimidazol-1-yl)-2-phenyl-ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 41L "Create component" 2010-11-19 RCSB 41L "Modify aromatic_flag" 2011-06-04 RCSB 41L "Modify descriptor" 2011-06-04 RCSB #