data_7AC # _chem_comp.id 7AC _chem_comp.name "7-(aminomethyl)-6-(2-chlorophenyl)-1-methyl-1H-benzimidazole-5-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H13 Cl N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-02-27 _chem_comp.pdbx_modified_date 2011-06-04 _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 296.754 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7AC _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 3CCC _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 7AC C5 C5 C 0 1 Y N N -1.054 -2.645 20.705 2.452 -1.267 0.178 C5 7AC 1 7AC C6 C6 C 0 1 Y N N -0.340 -3.585 19.957 1.403 -2.158 0.400 C6 7AC 2 7AC C7 C7 C 0 1 Y N N 0.726 -4.268 20.531 0.097 -1.687 0.465 C7 7AC 3 7AC C8 C8 C 0 1 N N N 1.477 -5.241 19.776 -0.983 -2.599 0.693 C8 7AC 4 7AC C10 C10 C 0 1 Y N N 1.070 -4.024 21.873 -0.166 -0.309 0.305 C10 7AC 5 7AC C13 C13 C 0 1 Y N N 3.461 -6.619 23.209 -3.397 1.056 1.655 C13 7AC 6 7AC C15 C15 C 0 1 Y N N 4.648 -4.584 22.766 -3.631 0.739 -0.711 C15 7AC 7 7AC C21 C21 C 0 1 Y N N -0.694 -2.387 22.052 2.183 0.106 0.019 C21 7AC 8 7AC C1 C1 C 0 1 N N N -1.674 -0.793 23.811 3.642 2.141 -0.397 C1 7AC 9 7AC N2 N2 N 0 1 Y N N -1.596 -1.413 22.487 3.406 0.712 -0.182 N2 7AC 10 7AC C3 C3 C 0 1 Y N N -2.422 -1.120 21.443 4.353 -0.264 -0.143 C3 7AC 11 7AC N4 N4 N 0 1 Y N N -2.114 -1.844 20.406 3.796 -1.422 0.062 N4 7AC 12 7AC N9 N9 N 0 1 N N N 2.088 -6.018 19.204 -1.840 -3.323 0.874 N9 7AC 13 7AC C11 C11 C 0 1 Y N N 2.256 -4.740 22.378 -1.558 0.192 0.375 C11 7AC 14 7AC C12 C12 C 0 1 Y N N 2.257 -6.063 22.796 -2.099 0.589 1.597 C12 7AC 15 7AC C14 C14 C 0 1 Y N N 4.647 -5.890 23.201 -4.161 1.130 0.504 C14 7AC 16 7AC C16 C16 C 0 1 Y N N 3.463 -4.020 22.348 -2.333 0.270 -0.783 C16 7AC 17 7AC CL17 CL17 CL 0 0 N N N 3.482 -2.368 21.811 -1.669 -0.222 -2.310 CL17 7AC 18 7AC C18 C18 C 0 1 Y N N 0.380 -3.086 22.627 0.879 0.576 0.084 C18 7AC 19 7AC C19 C19 C 0 1 N N N 0.798 -2.828 24.054 0.599 2.047 -0.087 C19 7AC 20 7AC N20 N20 N 0 1 N N N 1.653 -1.634 24.055 0.825 2.740 1.189 N20 7AC 21 7AC H6 H6 H 0 1 N N N -0.617 -3.781 18.932 1.604 -3.212 0.522 H6 7AC 22 7AC H13 H13 H 0 1 N N N 3.478 -7.645 23.546 -3.818 1.359 2.602 H13 7AC 23 7AC H15 H15 H 0 1 N N N 5.563 -4.011 22.753 -4.233 0.799 -1.606 H15 7AC 24 7AC H1 H1 H 0 1 N N N -1.694 -1.577 24.583 3.684 2.652 0.565 H1 7AC 25 7AC H1A H1A H 0 1 N N N -0.797 -0.148 23.966 4.587 2.279 -0.923 H1A 7AC 26 7AC H1B H1B H 0 1 N N N -2.591 -0.189 23.879 2.830 2.557 -0.994 H1B 7AC 27 7AC H3 H3 H 0 1 N N N -3.218 -0.391 21.472 5.414 -0.102 -0.268 H3 7AC 28 7AC H12 H12 H 0 1 N N N 1.347 -6.644 22.800 -1.504 0.532 2.496 H12 7AC 29 7AC H14 H14 H 0 1 N N N 5.566 -6.349 23.536 -5.176 1.496 0.556 H14 7AC 30 7AC H19 H19 H 0 1 N N N -0.088 -2.660 24.684 1.264 2.458 -0.846 H19 7AC 31 7AC H19A H19A H 0 0 N N N 1.343 -3.693 24.459 -0.437 2.186 -0.398 H19A 7AC 32 7AC HN20 HN20 H 0 0 N N N 1.847 -1.363 24.998 0.643 3.729 1.100 HN20 7AC 33 7AC HN2A HN2A H 0 0 N N N 2.511 -1.838 23.583 0.266 2.334 1.924 HN2A 7AC 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 7AC C5 C6 DOUB Y N 1 7AC C5 C21 SING Y N 2 7AC C5 N4 SING Y N 3 7AC C6 C7 SING Y N 4 7AC C7 C8 SING N N 5 7AC C7 C10 DOUB Y N 6 7AC C8 N9 TRIP N N 7 7AC C10 C11 SING Y N 8 7AC C10 C18 SING Y N 9 7AC C13 C12 DOUB Y N 10 7AC C13 C14 SING Y N 11 7AC C15 C14 DOUB Y N 12 7AC C15 C16 SING Y N 13 7AC C21 N2 SING Y N 14 7AC C21 C18 DOUB Y N 15 7AC C1 N2 SING N N 16 7AC N2 C3 SING Y N 17 7AC C3 N4 DOUB Y N 18 7AC C11 C12 SING Y N 19 7AC C11 C16 DOUB Y N 20 7AC C16 CL17 SING N N 21 7AC C18 C19 SING N N 22 7AC C19 N20 SING N N 23 7AC C6 H6 SING N N 24 7AC C13 H13 SING N N 25 7AC C15 H15 SING N N 26 7AC C1 H1 SING N N 27 7AC C1 H1A SING N N 28 7AC C1 H1B SING N N 29 7AC C3 H3 SING N N 30 7AC C12 H12 SING N N 31 7AC C14 H14 SING N N 32 7AC C19 H19 SING N N 33 7AC C19 H19A SING N N 34 7AC N20 HN20 SING N N 35 7AC N20 HN2A SING N N 36 # 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 7AC SMILES ACDLabs 10.04 "Clc3ccccc3c1c(C#N)cc2ncn(c2c1CN)C" 7AC SMILES_CANONICAL CACTVS 3.341 "Cn1cnc2cc(C#N)c(c(CN)c12)c3ccccc3Cl" 7AC SMILES CACTVS 3.341 "Cn1cnc2cc(C#N)c(c(CN)c12)c3ccccc3Cl" 7AC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cn1cnc2c1c(c(c(c2)C#N)c3ccccc3Cl)CN" 7AC SMILES "OpenEye OEToolkits" 1.5.0 "Cn1cnc2c1c(c(c(c2)C#N)c3ccccc3Cl)CN" 7AC InChI InChI 1.03 "InChI=1S/C16H13ClN4/c1-21-9-20-14-6-10(7-18)15(12(8-19)16(14)21)11-4-2-3-5-13(11)17/h2-6,9H,8,19H2,1H3" 7AC InChIKey InChI 1.03 YJLVMTVZVJSNHG-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 7AC "SYSTEMATIC NAME" ACDLabs 10.04 "7-(aminomethyl)-6-(2-chlorophenyl)-1-methyl-1H-benzimidazole-5-carbonitrile" 7AC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "7-(aminomethyl)-6-(2-chlorophenyl)-1-methyl-benzimidazole-5-carbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7AC "Create component" 2008-02-27 RCSB 7AC "Modify aromatic_flag" 2011-06-04 RCSB 7AC "Modify descriptor" 2011-06-04 RCSB #