data_EX7 # _chem_comp.id EX7 _chem_comp.name "2-[2-(3-chlorophenyl)ethyl]-1H-benzimidazol-7-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H13 Cl N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-(3-chlorophenethyl)-1H-benzo[d]imidazol-4-ol" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-08 _chem_comp.pdbx_modified_date 2020-06-17 _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 272.730 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EX7 _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 6CCQ _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 EX7 C1 C1 C 0 1 Y N N 31.471 -9.465 32.904 5.732 0.419 -0.300 C1 EX7 1 EX7 C2 C2 C 0 1 Y N N 31.316 -10.431 31.918 5.631 -0.909 -0.685 C2 EX7 2 EX7 C3 C3 C 0 1 Y N N 30.162 -10.483 31.151 4.432 -1.562 -0.630 C3 EX7 3 EX7 C11 C4 C 0 1 Y N N 23.445 -11.637 32.691 -5.120 -0.816 0.374 C11 EX7 4 EX7 C12 C5 C 0 1 Y N N 23.982 -10.882 33.716 -4.540 0.334 -0.129 C12 EX7 5 EX7 C13 C6 C 0 1 Y N N 24.511 -9.626 33.497 -3.185 0.359 -0.411 C13 EX7 6 EX7 C14 C7 C 0 1 Y N N 29.250 -8.626 32.409 3.388 0.453 0.210 C14 EX7 7 EX7 CL CL1 CL 0 0 N N N 23.970 -11.515 35.338 -5.511 1.746 -0.408 CL EX7 8 EX7 C8 C8 C 0 1 Y N N 24.506 -9.090 32.212 -2.412 -0.765 -0.189 C8 EX7 9 EX7 C9 C9 C 0 1 Y N N 23.953 -9.838 31.174 -2.993 -1.915 0.314 C9 EX7 10 EX7 C10 C10 C 0 1 Y N N 23.441 -11.107 31.409 -4.345 -1.939 0.601 C10 EX7 11 EX7 C7 C11 C 0 1 N N N 25.033 -7.696 31.980 -0.937 -0.738 -0.495 C7 EX7 12 EX7 C6 C12 C 0 1 N N N 26.132 -7.603 30.947 -0.167 -0.277 0.744 C6 EX7 13 EX7 C5 C13 C 0 1 Y N N 27.414 -8.213 31.388 1.308 -0.250 0.437 C5 EX7 14 EX7 N1 N1 N 0 1 Y N N 28.158 -7.766 32.379 2.117 0.831 0.598 N1 EX7 15 EX7 C4 C14 C 0 1 Y N N 29.143 -9.575 31.423 3.291 -0.891 -0.182 C4 EX7 16 EX7 N N2 N 0 1 Y N N 27.961 -9.280 30.765 1.994 -1.258 -0.018 N EX7 17 EX7 C C15 C 0 1 Y N N 30.446 -8.549 33.164 4.617 1.105 0.148 C EX7 18 EX7 O O1 O 0 1 N N N 30.618 -7.627 34.151 4.722 2.405 0.530 O EX7 19 EX7 H1 H1 H 0 1 N N N 32.388 -9.421 33.473 6.688 0.920 -0.346 H1 EX7 20 EX7 H2 H2 H 0 1 N N N 32.103 -11.150 31.747 6.509 -1.433 -1.033 H2 EX7 21 EX7 H3 H3 H 0 1 N N N 30.056 -11.211 30.361 4.366 -2.597 -0.934 H3 EX7 22 EX7 H4 H4 H 0 1 N N N 23.037 -12.618 32.884 -6.177 -0.836 0.594 H4 EX7 23 EX7 H5 H5 H 0 1 N N N 24.927 -9.062 34.319 -2.732 1.257 -0.804 H5 EX7 24 EX7 H6 H6 H 0 1 N N N 23.922 -9.426 30.176 -2.388 -2.792 0.491 H6 EX7 25 EX7 H7 H7 H 0 1 N N N 23.038 -11.684 30.590 -4.797 -2.837 0.994 H7 EX7 26 EX7 H8 H8 H 0 1 N N N 25.426 -7.314 32.934 -0.606 -1.737 -0.778 H8 EX7 27 EX7 H9 H9 H 0 1 N N N 24.196 -7.064 31.649 -0.749 -0.047 -1.317 H9 EX7 28 EX7 H10 H10 H 0 1 N N N 26.311 -6.541 30.723 -0.498 0.723 1.026 H10 EX7 29 EX7 H11 H11 H 0 1 N N N 25.797 -8.118 30.035 -0.355 -0.968 1.566 H11 EX7 30 EX7 H12 H12 H 0 1 N N N 27.978 -6.984 32.976 1.851 1.706 0.923 H12 EX7 31 EX7 H14 H14 H 0 1 N N N 31.479 -7.734 34.538 4.578 3.039 -0.187 H14 EX7 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 EX7 N C5 DOUB Y N 1 EX7 N C4 SING Y N 2 EX7 C6 C5 SING N N 3 EX7 C6 C7 SING N N 4 EX7 C3 C4 DOUB Y N 5 EX7 C3 C2 SING Y N 6 EX7 C9 C10 DOUB Y N 7 EX7 C9 C8 SING Y N 8 EX7 C5 N1 SING Y N 9 EX7 C10 C11 SING Y N 10 EX7 C4 C14 SING Y N 11 EX7 C2 C1 DOUB Y N 12 EX7 C7 C8 SING N N 13 EX7 C8 C13 DOUB Y N 14 EX7 N1 C14 SING Y N 15 EX7 C14 C DOUB Y N 16 EX7 C11 C12 DOUB Y N 17 EX7 C1 C SING Y N 18 EX7 C O SING N N 19 EX7 C13 C12 SING Y N 20 EX7 C12 CL SING N N 21 EX7 C1 H1 SING N N 22 EX7 C2 H2 SING N N 23 EX7 C3 H3 SING N N 24 EX7 C11 H4 SING N N 25 EX7 C13 H5 SING N N 26 EX7 C9 H6 SING N N 27 EX7 C10 H7 SING N N 28 EX7 C7 H8 SING N N 29 EX7 C7 H9 SING N N 30 EX7 C6 H10 SING N N 31 EX7 C6 H11 SING N N 32 EX7 N1 H12 SING N N 33 EX7 O H14 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 EX7 SMILES ACDLabs 12.01 "c2c(c3nc(CCc1cc(ccc1)Cl)nc3cc2)O" EX7 InChI InChI 1.03 "InChI=1S/C15H13ClN2O/c16-11-4-1-3-10(9-11)7-8-14-17-12-5-2-6-13(19)15(12)18-14/h1-6,9,19H,7-8H2,(H,17,18)" EX7 InChIKey InChI 1.03 OTJBWWCEPHZWEI-UHFFFAOYSA-N EX7 SMILES_CANONICAL CACTVS 3.385 "Oc1cccc2nc(CCc3cccc(Cl)c3)[nH]c12" EX7 SMILES CACTVS 3.385 "Oc1cccc2nc(CCc3cccc(Cl)c3)[nH]c12" EX7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)Cl)CCc2[nH]c3c(n2)cccc3O" EX7 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)Cl)CCc2[nH]c3c(n2)cccc3O" # # 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 EX7 "SYSTEMATIC NAME" ACDLabs 12.01 "2-[2-(3-chlorophenyl)ethyl]-1H-benzimidazol-7-ol" EX7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[2-(3-chlorophenyl)ethyl]-3~{H}-benzimidazol-4-ol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EX7 "Create component" 2018-02-08 RCSB EX7 "Initial release" 2018-03-14 RCSB EX7 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id EX7 _pdbx_chem_comp_synonyms.name "2-(3-chlorophenethyl)-1H-benzo[d]imidazol-4-ol" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##