data_6SL # _chem_comp.id 6SL _chem_comp.name "2-pyridin-3-yl-1~{H}-benzimidazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H9 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-15 _chem_comp.pdbx_modified_date 2017-08-04 _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 195.220 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6SL _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 5KGD _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 6SL C1 C1 C 0 1 Y N N 25.368 46.365 -0.219 4.202 0.734 -0.001 C1 6SL 1 6SL C2 C2 C 0 1 Y N N 25.257 46.677 1.142 4.228 -0.653 -0.002 C2 6SL 2 6SL C3 C3 C 0 1 Y N N 25.583 47.947 1.615 3.053 -1.375 -0.002 C3 6SL 3 6SL C7 C4 C 0 1 Y N N 26.649 50.693 -0.325 -0.258 0.009 0.001 C7 6SL 4 6SL C8 C5 C 0 1 Y N N 27.052 52.072 -0.619 -1.737 0.025 0.001 C8 6SL 5 6SL C9 C6 C 0 1 Y N N 26.988 52.576 -1.911 -2.436 1.238 -0.004 C9 6SL 6 6SL C10 C7 C 0 1 Y N N 27.308 53.897 -2.146 -3.819 1.198 -0.004 C10 6SL 7 6SL C11 C8 C 0 1 Y N N 27.697 54.674 -1.074 -4.461 -0.028 0.000 C11 6SL 8 6SL C12 C9 C 0 1 Y N N 27.448 52.938 0.389 -2.459 -1.169 -0.001 C12 6SL 9 6SL N3 N1 N 0 1 Y N N 27.766 54.220 0.182 -3.776 -1.155 0.005 N3 6SL 10 6SL N2 N2 N 0 1 Y N N 26.344 50.245 0.885 0.517 -1.118 -0.000 N2 6SL 11 6SL C4 C10 C 0 1 Y N N 26.014 48.903 0.697 1.836 -0.708 -0.001 C4 6SL 12 6SL N1 N3 N 0 1 Y N N 26.536 49.732 -1.285 0.507 1.074 0.002 N1 6SL 13 6SL C5 C11 C 0 1 Y N N 26.132 48.572 -0.653 1.809 0.699 0.001 C5 6SL 14 6SL C6 C12 C 0 1 Y N N 25.817 47.310 -1.134 3.014 1.409 0.005 C6 6SL 15 6SL H1 H1 H 0 1 N N N 25.101 45.376 -0.562 5.130 1.287 -0.001 H1 6SL 16 6SL H2 H2 H 0 1 N N N 24.914 45.923 1.835 5.176 -1.171 -0.004 H2 6SL 17 6SL H3 H3 H 0 1 N N N 25.504 48.184 2.666 3.080 -2.454 -0.003 H3 6SL 18 6SL H4 H4 H 0 1 N N N 26.689 51.937 -2.728 -1.909 2.181 -0.006 H4 6SL 19 6SL H5 H5 H 0 1 N N N 27.256 54.312 -3.142 -4.391 2.113 -0.007 H5 6SL 20 6SL H6 H6 H 0 1 N N N 27.960 55.705 -1.259 -5.540 -0.062 -0.000 H6 6SL 21 6SL H7 H7 H 0 1 N N N 27.503 52.556 1.398 -1.933 -2.112 -0.001 H7 6SL 22 6SL H8 H8 H 0 1 N N N 26.349 50.757 1.744 0.200 -2.035 -0.001 H8 6SL 23 6SL H10 H10 H 0 1 N N N 25.917 47.070 -2.182 3.005 2.489 0.011 H10 6SL 24 # 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 6SL C10 C9 DOUB Y N 1 6SL C10 C11 SING Y N 2 6SL C9 C8 SING Y N 3 6SL N1 C5 SING Y N 4 6SL N1 C7 DOUB Y N 5 6SL C6 C5 DOUB Y N 6 6SL C6 C1 SING Y N 7 6SL C11 N3 DOUB Y N 8 6SL C5 C4 SING Y N 9 6SL C8 C7 SING N N 10 6SL C8 C12 DOUB Y N 11 6SL C7 N2 SING Y N 12 6SL C1 C2 DOUB Y N 13 6SL N3 C12 SING Y N 14 6SL C4 N2 SING Y N 15 6SL C4 C3 DOUB Y N 16 6SL C2 C3 SING Y N 17 6SL C1 H1 SING N N 18 6SL C2 H2 SING N N 19 6SL C3 H3 SING N N 20 6SL C9 H4 SING N N 21 6SL C10 H5 SING N N 22 6SL C11 H6 SING N N 23 6SL C12 H7 SING N N 24 6SL N2 H8 SING N N 25 6SL C6 H10 SING N N 26 # 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 6SL InChI InChI 1.03 "InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15)" 6SL InChIKey InChI 1.03 BOUOQESVDURNSB-UHFFFAOYSA-N 6SL SMILES_CANONICAL CACTVS 3.385 "[nH]1c2ccccc2nc1c3cccnc3" 6SL SMILES CACTVS 3.385 "[nH]1c2ccccc2nc1c3cccnc3" 6SL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1ccc2c(c1)[nH]c(n2)c3cccnc3" 6SL SMILES "OpenEye OEToolkits" 2.0.5 "c1ccc2c(c1)[nH]c(n2)c3cccnc3" # 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 6SL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "2-pyridin-3-yl-1~{H}-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 6SL "Create component" 2016-06-15 RCSB 6SL "Initial release" 2017-08-09 RCSB #