data_09T # _chem_comp.id 09T _chem_comp.name "1-(3,4-dichlorobenzyl)-5,6-dimethyl-1H-benzimidazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H14 Cl2 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-11-09 _chem_comp.pdbx_modified_date 2012-06-01 _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 305.202 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 09T _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 3UIC _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 09T C4 C4 C 0 1 Y N N 35.021 6.444 19.083 1.921 2.106 0.276 C4 09T 1 09T C5 C5 C 0 1 Y N N 35.988 7.447 19.122 1.071 1.230 0.924 C5 09T 2 09T C6 C6 C 0 1 Y N N 35.684 8.710 19.583 1.358 -0.123 0.948 C6 09T 3 09T C7 C7 C 0 1 Y N N 34.384 8.944 19.978 2.496 -0.599 0.322 C7 09T 4 09T N12 N12 N 0 1 Y N N 37.933 8.289 15.227 -2.720 2.442 -0.830 N12 09T 5 09T C13 C13 C 0 1 Y N N 38.404 9.356 15.891 -3.028 1.142 -0.587 C13 09T 6 09T C15 C15 C 0 1 Y N N 39.316 11.521 16.379 -4.063 -1.014 -0.631 C15 09T 7 09T C17 C17 C 0 1 Y N N 39.170 11.291 17.734 -3.159 -1.474 0.316 C17 09T 8 09T C20 C20 C 0 1 Y N N 38.250 9.102 17.257 -2.111 0.677 0.372 C20 09T 9 09T CL8 CL8 CL 0 0 N N N 33.885 10.568 20.562 2.856 -2.297 0.351 CL8 09T 10 09T C2 C2 C 0 1 Y N N 33.415 7.949 19.934 3.347 0.279 -0.328 C2 09T 11 09T CL1 CL1 CL 0 0 N N N 31.731 8.364 20.475 4.775 -0.318 -1.114 CL1 09T 12 09T C3 C3 C 0 1 Y N N 33.727 6.680 19.485 3.058 1.631 -0.350 C3 09T 13 09T C9 C9 C 0 1 N N N 37.393 7.142 18.664 -0.168 1.748 1.607 C9 09T 14 09T N10 N10 N 0 1 Y N N 37.713 7.848 17.406 -1.285 1.745 0.659 N10 09T 15 09T C11 C11 C 0 1 Y N N 37.525 7.369 16.160 -1.701 2.794 -0.101 C11 09T 16 09T C19 C19 C 0 1 Y N N 38.648 10.092 18.164 -2.185 -0.635 0.818 C19 09T 17 09T C18 C18 C 0 1 N N N 39.593 12.332 18.725 -3.241 -2.898 0.800 C18 09T 18 09T C16 C16 C 0 1 N N N 39.912 12.809 15.893 -5.120 -1.945 -1.166 C16 09T 19 09T C14 C14 C 0 1 Y N N 38.947 10.555 15.459 -4.005 0.275 -1.081 C14 09T 20 09T H1 H1 H 0 1 N N N 35.294 5.461 18.730 1.693 3.162 0.254 H1 09T 21 09T H2 H2 H 0 1 N N N 36.434 9.485 19.633 0.694 -0.807 1.455 H2 09T 22 09T H3 H3 H 0 1 N N N 32.980 5.900 19.451 3.721 2.317 -0.857 H3 09T 23 09T H4 H4 H 0 1 N N N 37.485 6.059 18.497 -0.410 1.109 2.456 H4 09T 24 09T H5 H5 H 0 1 N N N 38.099 7.466 19.443 0.008 2.766 1.957 H5 09T 25 09T H6 H6 H 0 1 N N N 37.112 6.398 15.929 -1.251 3.776 -0.100 H6 09T 26 09T H7 H7 H 0 1 N N N 38.543 9.911 19.224 -1.484 -0.998 1.555 H7 09T 27 09T H8 H8 H 0 1 N N N 38.745 12.999 18.941 -2.623 -3.534 0.165 H8 09T 28 09T H9 H9 H 0 1 N N N 39.920 11.842 19.654 -2.884 -2.954 1.828 H9 09T 29 09T H10 H10 H 0 1 N N N 40.424 12.919 18.307 -4.276 -3.238 0.756 H10 09T 30 09T H11 H11 H 0 1 N N N 39.111 13.546 15.730 -6.012 -1.878 -0.545 H11 09T 31 09T H12 H12 H 0 1 N N N 40.617 13.194 16.645 -5.367 -1.663 -2.190 H12 09T 32 09T H13 H13 H 0 1 N N N 40.445 12.632 14.947 -4.743 -2.968 -1.153 H13 09T 33 09T H14 H14 H 0 1 N N N 39.083 10.736 14.403 -4.714 0.622 -1.818 H14 09T 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 09T N12 C13 SING Y N 1 09T N12 C11 DOUB Y N 2 09T C14 C13 DOUB Y N 3 09T C14 C15 SING Y N 4 09T C13 C20 SING Y N 5 09T C16 C15 SING N N 6 09T C11 N10 SING Y N 7 09T C15 C17 DOUB Y N 8 09T C20 N10 SING Y N 9 09T C20 C19 DOUB Y N 10 09T N10 C9 SING N N 11 09T C17 C19 SING Y N 12 09T C17 C18 SING N N 13 09T C9 C5 SING N N 14 09T C4 C5 DOUB Y N 15 09T C4 C3 SING Y N 16 09T C5 C6 SING Y N 17 09T C3 C2 DOUB Y N 18 09T C6 C7 DOUB Y N 19 09T C2 C7 SING Y N 20 09T C2 CL1 SING N N 21 09T C7 CL8 SING N N 22 09T C4 H1 SING N N 23 09T C6 H2 SING N N 24 09T C3 H3 SING N N 25 09T C9 H4 SING N N 26 09T C9 H5 SING N N 27 09T C11 H6 SING N N 28 09T C19 H7 SING N N 29 09T C18 H8 SING N N 30 09T C18 H9 SING N N 31 09T C18 H10 SING N N 32 09T C16 H11 SING N N 33 09T C16 H12 SING N N 34 09T C16 H13 SING N N 35 09T C14 H14 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 09T SMILES ACDLabs 12.01 "Clc1ccc(cc1Cl)Cn2c3cc(c(cc3nc2)C)C" 09T InChI InChI 1.03 "InChI=1S/C16H14Cl2N2/c1-10-5-15-16(6-11(10)2)20(9-19-15)8-12-3-4-13(17)14(18)7-12/h3-7,9H,8H2,1-2H3" 09T InChIKey InChI 1.03 PCJBTWVYIQBUCM-UHFFFAOYSA-N 09T SMILES_CANONICAL CACTVS 3.370 "Cc1cc2ncn(Cc3ccc(Cl)c(Cl)c3)c2cc1C" 09T SMILES CACTVS 3.370 "Cc1cc2ncn(Cc3ccc(Cl)c(Cl)c3)c2cc1C" 09T SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "Cc1cc2c(cc1C)n(cn2)Cc3ccc(c(c3)Cl)Cl" 09T SMILES "OpenEye OEToolkits" 1.7.2 "Cc1cc2c(cc1C)n(cn2)Cc3ccc(c(c3)Cl)Cl" # 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 09T "SYSTEMATIC NAME" ACDLabs 12.01 "1-(3,4-dichlorobenzyl)-5,6-dimethyl-1H-benzimidazole" 09T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "1-[(3,4-dichlorophenyl)methyl]-5,6-dimethyl-benzimidazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 09T "Create component" 2011-11-09 RCSB #