data_6DH # _chem_comp.id 6DH _chem_comp.name "3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]propan-1-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H11 F3 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-12-13 _chem_comp.pdbx_modified_date 2014-05-09 _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 244.213 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6DH _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 4NIR _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 6DH F01 F01 F 0 1 N N N -2.362 17.885 3.428 4.266 1.020 0.805 F01 6DH 1 6DH F02 F02 F 0 1 N N N -1.382 15.969 3.140 3.957 0.890 -1.455 F02 6DH 2 6DH F F F 0 1 N N N -0.229 17.816 3.042 4.602 -0.961 -0.281 F 6DH 3 6DH C01 C01 C 0 1 N N N -1.398 17.246 2.767 3.827 0.204 -0.243 C01 6DH 4 6DH O O O 0 1 N N N -1.476 22.668 -5.582 -6.639 -0.368 -1.085 O 6DH 5 6DH C02 C02 C 0 1 N N N -2.411 21.669 -5.401 -5.851 0.325 -0.115 C02 6DH 6 6DH C03 C03 C 0 1 N N N -2.113 20.915 -4.147 -4.378 -0.047 -0.296 C03 6DH 7 6DH C04 C04 C 0 1 N N N -2.882 19.641 -4.120 -3.533 0.695 0.742 C04 6DH 8 6DH N01 N01 N 0 1 Y N N -2.425 19.513 -1.646 -1.071 1.219 0.375 N01 6DH 9 6DH C05 C05 C 0 1 Y N N -2.574 18.925 -2.850 -2.082 0.329 0.563 C05 6DH 10 6DH C06 C06 C 0 1 Y N N -1.652 16.110 0.555 2.019 -1.494 0.103 C06 6DH 11 6DH N N N 0 1 Y N N -2.403 17.569 -2.759 -1.614 -0.885 0.567 N 6DH 12 6DH C07 C07 C 0 1 Y N N -1.659 17.301 1.299 2.382 -0.161 -0.024 C07 6DH 13 6DH C08 C08 C 0 1 Y N N -1.911 18.509 0.634 1.428 0.832 0.050 C08 6DH 14 6DH C09 C09 C 0 1 Y N N -1.888 16.065 -0.812 0.714 -1.846 0.301 C09 6DH 15 6DH C10 C10 C 0 1 Y N N -2.148 18.480 -0.732 0.098 0.494 0.255 C10 6DH 16 6DH C C C 0 1 Y N N -2.136 17.258 -1.430 -0.269 -0.856 0.381 C 6DH 17 6DH H1 H1 H 0 1 N N N -1.671 23.144 -6.381 -7.586 -0.179 -1.029 H1 6DH 18 6DH H2 H2 H 0 1 N N N -3.413 22.116 -5.328 -5.973 1.400 -0.249 H2 6DH 19 6DH H3 H3 H 0 1 N N N -2.379 20.980 -6.258 -6.176 0.044 0.886 H3 6DH 20 6DH H4 H4 H 0 1 N N N -1.037 20.691 -4.104 -4.255 -1.122 -0.163 H4 6DH 21 6DH H5 H5 H 0 1 N N N -2.395 21.528 -3.278 -4.052 0.235 -1.298 H5 6DH 22 6DH H6 H6 H 0 1 N N N -3.959 19.858 -4.171 -3.655 1.770 0.608 H6 6DH 23 6DH H7 H7 H 0 1 N N N -2.593 19.016 -4.977 -3.858 0.414 1.743 H7 6DH 24 6DH H8 H8 H 0 1 N N N -2.497 20.490 -1.443 -1.156 2.185 0.329 H8 6DH 25 6DH H9 H9 H 0 1 N N N -1.453 15.183 1.072 2.776 -2.262 0.044 H9 6DH 26 6DH H11 H11 H 0 1 N N N -1.920 19.444 1.175 1.715 1.868 -0.052 H11 6DH 27 6DH H12 H12 H 0 1 N N N -1.876 15.134 -1.359 0.442 -2.887 0.398 H12 6DH 28 # 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 6DH O C02 SING N N 1 6DH C02 C03 SING N N 2 6DH C03 C04 SING N N 3 6DH C04 C05 SING N N 4 6DH C05 N DOUB Y N 5 6DH C05 N01 SING Y N 6 6DH N C SING Y N 7 6DH N01 C10 SING Y N 8 6DH C C09 DOUB Y N 9 6DH C C10 SING Y N 10 6DH C09 C06 SING Y N 11 6DH C10 C08 DOUB Y N 12 6DH C06 C07 DOUB Y N 13 6DH C08 C07 SING Y N 14 6DH C07 C01 SING N N 15 6DH C01 F SING N N 16 6DH C01 F02 SING N N 17 6DH C01 F01 SING N N 18 6DH O H1 SING N N 19 6DH C02 H2 SING N N 20 6DH C02 H3 SING N N 21 6DH C03 H4 SING N N 22 6DH C03 H5 SING N N 23 6DH C04 H6 SING N N 24 6DH C04 H7 SING N N 25 6DH N01 H8 SING N N 26 6DH C06 H9 SING N N 27 6DH C08 H11 SING N N 28 6DH C09 H12 SING N N 29 # 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 6DH SMILES ACDLabs 12.01 "FC(F)(F)c1ccc2nc(nc2c1)CCCO" 6DH InChI InChI 1.03 "InChI=1S/C11H11F3N2O/c12-11(13,14)7-3-4-8-9(6-7)16-10(15-8)2-1-5-17/h3-4,6,17H,1-2,5H2,(H,15,16)" 6DH InChIKey InChI 1.03 FDRMNTVCDKSRNL-UHFFFAOYSA-N 6DH SMILES_CANONICAL CACTVS 3.385 "OCCCc1[nH]c2cc(ccc2n1)C(F)(F)F" 6DH SMILES CACTVS 3.385 "OCCCc1[nH]c2cc(ccc2n1)C(F)(F)F" 6DH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1C(F)(F)F)[nH]c(n2)CCCO" 6DH SMILES "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1C(F)(F)F)[nH]c(n2)CCCO" # 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 6DH "SYSTEMATIC NAME" ACDLabs 12.01 "3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]propan-1-ol" 6DH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]propan-1-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 6DH "Create component" 2013-12-13 RCSB 6DH "Initial release" 2014-05-14 RCSB #