data_6B1 # _chem_comp.id 6B1 _chem_comp.name "(5,6-dichloro-1H-benzimidazol-2-yl)methanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H6 Cl2 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-02-26 _chem_comp.pdbx_modified_date 2017-02-17 _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 217.052 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6B1 _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 5IF2 _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 6B1 C12 C1 C 0 1 Y N N -30.688 -44.315 61.533 1.516 -0.711 0.003 C12 6B1 1 6B1 C11 C2 C 0 1 Y N N -30.303 -45.652 61.614 0.279 -1.321 0.003 C11 6B1 2 6B1 C10 C3 C 0 1 Y N N -29.642 -46.107 62.751 -0.873 -0.547 0.001 C10 6B1 3 6B1 CL2 CL1 CL 0 0 N N N -31.544 -43.717 60.066 2.956 -1.681 -0.002 CL2 6B1 4 6B1 C02 C4 C 0 1 Y N N -30.407 -43.447 62.584 1.617 0.675 0.001 C02 6B1 5 6B1 CL1 CL2 CL 0 0 N N N -30.909 -41.730 62.479 3.182 1.425 0.001 CL1 6B1 6 6B1 C04 C5 C 0 1 Y N N -29.365 -45.232 63.798 -0.777 0.854 -0.001 C04 6B1 7 6B1 C03 C6 C 0 1 Y N N -29.745 -43.898 63.721 0.484 1.458 -0.001 C03 6B1 8 6B1 N09 N1 N 0 1 Y N N -29.161 -47.319 63.097 -2.224 -0.836 0.002 N09 6B1 9 6B1 C06 C7 C 0 1 Y N N -28.601 -47.217 64.323 -2.891 0.350 -0.000 C06 6B1 10 6B1 N05 N2 N 0 1 Y N N -28.729 -45.941 64.751 -2.045 1.339 -0.002 N05 6B1 11 6B1 C07 C8 C 0 1 N N N -27.937 -48.328 65.098 -4.391 0.497 -0.001 C07 6B1 12 6B1 O08 O1 O 0 1 N N N -27.320 -47.749 66.254 -4.996 -0.798 0.000 O08 6B1 13 6B1 H1 H1 H 0 1 N N N -30.516 -46.330 60.801 0.207 -2.399 0.004 H1 6B1 14 6B1 H2 H2 H 0 1 N N N -29.529 -43.220 64.533 0.570 2.534 -0.003 H2 6B1 15 6B1 H3 H3 H 0 1 N N N -29.210 -48.150 62.542 -2.623 -1.720 0.003 H3 6B1 16 6B1 H5 H5 H 0 1 N N N -28.689 -49.069 65.407 -4.703 1.045 0.888 H5 6B1 17 6B1 H6 H6 H 0 1 N N N -27.175 -48.817 64.473 -4.702 1.043 -0.892 H6 6B1 18 6B1 H7 H7 H 0 1 N N N -26.894 -48.430 66.761 -5.963 -0.780 -0.001 H7 6B1 19 # 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 6B1 CL2 C12 SING N N 1 6B1 C12 C11 DOUB Y N 2 6B1 C12 C02 SING Y N 3 6B1 C11 C10 SING Y N 4 6B1 CL1 C02 SING N N 5 6B1 C02 C03 DOUB Y N 6 6B1 C10 N09 SING Y N 7 6B1 C10 C04 DOUB Y N 8 6B1 N09 C06 SING Y N 9 6B1 C03 C04 SING Y N 10 6B1 C04 N05 SING Y N 11 6B1 C06 N05 DOUB Y N 12 6B1 C06 C07 SING N N 13 6B1 C07 O08 SING N N 14 6B1 C11 H1 SING N N 15 6B1 C03 H2 SING N N 16 6B1 N09 H3 SING N N 17 6B1 C07 H5 SING N N 18 6B1 C07 H6 SING N N 19 6B1 O08 H7 SING N N 20 # 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 6B1 SMILES ACDLabs 12.01 "c2(cc1nc(nc1cc2Cl)CO)Cl" 6B1 InChI InChI 1.03 "InChI=1S/C8H6Cl2N2O/c9-4-1-6-7(2-5(4)10)12-8(3-13)11-6/h1-2,13H,3H2,(H,11,12)" 6B1 InChIKey InChI 1.03 GOUGSJWBRLTBDO-UHFFFAOYSA-N 6B1 SMILES_CANONICAL CACTVS 3.385 "OCc1[nH]c2cc(Cl)c(Cl)cc2n1" 6B1 SMILES CACTVS 3.385 "OCc1[nH]c2cc(Cl)c(Cl)cc2n1" 6B1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1c2c(cc(c1Cl)Cl)nc([nH]2)CO" 6B1 SMILES "OpenEye OEToolkits" 2.0.4 "c1c2c(cc(c1Cl)Cl)nc([nH]2)CO" # 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 6B1 "SYSTEMATIC NAME" ACDLabs 12.01 "(5,6-dichloro-1H-benzimidazol-2-yl)methanol" 6B1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]methanol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6B1 "Create component" 2016-02-26 RCSB 6B1 "Initial release" 2017-02-22 RCSB #