data_YJD # _chem_comp.id YJD _chem_comp.name "4-(2-PROPAN-2-YLOXYBENZIMIDAZOL-1-YL)PHENOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H16 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-05-19 _chem_comp.pdbx_modified_date 2014-09-05 _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 268.310 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YJD _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 2YJD _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 YJD CA CA C 0 1 Y N N -23.718 -13.506 -26.843 -3.949 0.338 0.049 CA YJD 1 YJD CB CB C 0 1 Y N N -23.229 -14.443 -25.915 -3.243 -0.240 1.094 CB YJD 2 YJD CC CC C 0 1 Y N N -21.998 -14.217 -25.308 -1.863 -0.258 1.069 CC YJD 3 YJD CD CD C 0 1 Y N N -21.253 -13.067 -25.601 -1.181 0.301 -0.004 CD YJD 4 YJD CE CE C 0 1 Y N N -21.741 -12.104 -26.546 -1.888 0.878 -1.050 CE YJD 5 YJD CF CF C 0 1 Y N N -22.977 -12.341 -27.165 -3.268 0.896 -1.023 CF YJD 6 YJD N1 N1 N 0 1 Y N N -18.315 -12.015 -23.863 2.275 -0.472 -0.110 N1 YJD 7 YJD C6 C6 C 0 1 Y N N -19.526 -11.794 -24.334 1.016 -0.826 -0.107 C6 YJD 8 YJD O2 O2 O 0 1 N N N -20.238 -10.657 -24.198 0.568 -2.101 -0.171 O2 YJD 9 YJD O4 O4 O 0 1 N N N -24.906 -13.758 -27.398 -5.308 0.351 0.072 O4 YJD 10 YJD C2 C2 C 0 1 Y N N -17.905 -13.247 -24.158 2.370 0.881 -0.035 C2 YJD 11 YJD C3 C3 C 0 1 Y N N -16.706 -13.932 -23.887 3.449 1.768 -0.003 C3 YJD 12 YJD C7 C7 C 0 1 Y N N -16.538 -15.249 -24.360 3.219 3.123 0.078 C7 YJD 13 YJD C8 C8 C 0 1 Y N N -17.579 -15.863 -25.074 1.923 3.615 0.129 C8 YJD 14 YJD C20 C20 C 0 1 N N N -19.774 -9.298 -24.403 1.553 -3.133 -0.247 C20 YJD 15 YJD C9 C9 C 0 1 Y N N -18.799 -15.195 -25.309 0.846 2.753 0.099 C9 YJD 16 YJD C10 C10 C 0 1 Y N N -18.960 -13.869 -24.869 1.060 1.385 0.017 C10 YJD 17 YJD C11 C11 C 0 1 N N N -20.596 -8.283 -23.662 1.931 -3.582 1.166 C11 YJD 18 YJD N13 N13 N 0 1 Y N N -20.013 -12.911 -24.959 0.222 0.282 -0.030 N13 YJD 19 YJD C13 C13 C 0 1 N N N -18.290 -8.962 -24.550 0.988 -4.322 -1.026 C13 YJD 20 YJD HB HB H 0 1 N N N -23.802 -15.327 -25.677 -3.773 -0.674 1.929 HB YJD 21 YJD HF HF H 0 1 N N N -23.364 -11.637 -27.886 -3.818 1.345 -1.837 HF YJD 22 YJD H4 H4 H 0 1 N N N -25.128 -13.060 -28.003 -5.687 1.132 0.498 H4 YJD 23 YJD HC HC H 0 1 N N N -21.612 -14.937 -24.602 -1.313 -0.707 1.883 HC YJD 24 YJD HE HE H 0 1 N N N -21.170 -11.217 -26.775 -1.358 1.314 -1.884 HE YJD 25 YJD H20 H20 H 0 1 N N N -20.117 -9.117 -25.432 2.439 -2.753 -0.756 H20 YJD 26 YJD H3 H3 H 0 1 N N N -15.921 -13.452 -23.321 4.461 1.391 -0.042 H3 YJD 27 YJD H7 H7 H 0 1 N N N -15.617 -15.781 -24.175 4.053 3.808 0.102 H7 YJD 28 YJD H8 H8 H 0 1 N N N -17.443 -16.866 -25.451 1.756 4.680 0.192 H8 YJD 29 YJD H9 H9 H 0 1 N N N -19.604 -15.699 -25.823 -0.160 3.142 0.140 H9 YJD 30 YJD H111 H111 H 0 0 N N N -20.198 -7.276 -23.856 1.046 -3.962 1.675 H111 YJD 31 YJD H112 H112 H 0 0 N N N -21.640 -8.336 -24.004 2.683 -4.369 1.108 H112 YJD 32 YJD H113 H113 H 0 0 N N N -20.553 -8.493 -22.583 2.334 -2.735 1.721 H113 YJD 33 YJD H131 H131 H 0 0 N N N -18.172 -7.878 -24.696 0.719 -4.002 -2.033 H131 YJD 34 YJD H132 H132 H 0 0 N N N -17.753 -9.270 -23.641 1.740 -5.109 -1.084 H132 YJD 35 YJD H133 H133 H 0 0 N N N -17.878 -9.496 -25.419 0.102 -4.702 -0.517 H133 YJD 36 # 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 YJD CA CB SING Y N 1 YJD CA CF DOUB Y N 2 YJD CA O4 SING N N 3 YJD CB CC DOUB Y N 4 YJD CC CD SING Y N 5 YJD CD CE DOUB Y N 6 YJD CD N13 SING N N 7 YJD CE CF SING Y N 8 YJD N1 C6 DOUB Y N 9 YJD N1 C2 SING Y N 10 YJD C6 O2 SING N N 11 YJD C6 N13 SING Y N 12 YJD O2 C20 SING N N 13 YJD C2 C3 DOUB Y N 14 YJD C2 C10 SING Y N 15 YJD C3 C7 SING Y N 16 YJD C7 C8 DOUB Y N 17 YJD C8 C9 SING Y N 18 YJD C9 C10 DOUB Y N 19 YJD C10 N13 SING Y N 20 YJD C20 C11 SING N N 21 YJD C20 C13 SING N N 22 YJD CB HB SING N N 23 YJD CF HF SING N N 24 YJD O4 H4 SING N N 25 YJD CC HC SING N N 26 YJD CE HE SING N N 27 YJD C20 H20 SING N N 28 YJD C3 H3 SING N N 29 YJD C7 H7 SING N N 30 YJD C8 H8 SING N N 31 YJD C9 H9 SING N N 32 YJD C11 H111 SING N N 33 YJD C11 H112 SING N N 34 YJD C11 H113 SING N N 35 YJD C13 H131 SING N N 36 YJD C13 H132 SING N N 37 YJD C13 H133 SING N N 38 # 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 YJD SMILES ACDLabs 12.01 "n2c1ccccc1n(c2OC(C)C)c3ccc(O)cc3" YJD InChI InChI 1.03 "InChI=1S/C16H16N2O2/c1-11(2)20-16-17-14-5-3-4-6-15(14)18(16)12-7-9-13(19)10-8-12/h3-11,19H,1-2H3" YJD InChIKey InChI 1.03 IRWOSCQWORJIQP-UHFFFAOYSA-N YJD SMILES_CANONICAL CACTVS 3.385 "CC(C)Oc1nc2ccccc2n1c3ccc(O)cc3" YJD SMILES CACTVS 3.385 "CC(C)Oc1nc2ccccc2n1c3ccc(O)cc3" YJD SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)Oc1nc2ccccc2n1c3ccc(cc3)O" YJD SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)Oc1nc2ccccc2n1c3ccc(cc3)O" # 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 YJD "SYSTEMATIC NAME" ACDLabs 12.01 "4-[2-(propan-2-yloxy)-1H-benzimidazol-1-yl]phenol" YJD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-(2-propan-2-yloxybenzimidazol-1-yl)phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site YJD "Create component" 2011-05-19 EBI YJD "Modify descriptor" 2014-09-05 RCSB #