data_A7Q # _chem_comp.id A7Q _chem_comp.name "(6-phenoxypyridin-3-yl)methanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H11 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-16 _chem_comp.pdbx_modified_date 2017-10-27 _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 201.221 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A7Q _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 5OS6 _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 A7Q C11 C1 C 0 1 Y N N -12.773 15.111 -20.535 1.633 0.927 -0.340 C11 A7Q 1 A7Q C10 C2 C 0 1 Y N N -9.996 12.990 -17.117 -2.450 0.012 -1.140 C10 A7Q 2 A7Q C9 C3 C 0 1 Y N N -10.195 11.776 -16.484 -3.520 0.884 -1.107 C9 A7Q 3 A7Q C8 C4 C 0 1 Y N N -11.341 11.559 -15.750 -4.158 1.153 0.090 C8 A7Q 4 A7Q C7 C5 C 0 1 Y N N -12.295 12.550 -15.646 -3.727 0.550 1.257 C7 A7Q 5 A7Q C4 C6 C 0 1 Y N N -11.378 15.587 -18.805 0.286 -0.929 -0.091 C4 A7Q 6 A7Q C5 C7 C 0 1 Y N N -10.956 13.973 -17.013 -2.015 -0.595 0.030 C5 A7Q 7 A7Q C6 C8 C 0 1 Y N N -12.100 13.767 -16.276 -2.657 -0.323 1.230 C6 A7Q 8 A7Q C3 C9 C 0 1 Y N N -11.116 16.848 -19.298 1.391 -1.767 -0.022 C3 A7Q 9 A7Q C2 C10 C 0 1 Y N N -11.723 17.225 -20.454 2.659 -1.218 -0.106 C2 A7Q 10 A7Q C1 C11 C 0 1 Y N N -12.576 16.357 -21.109 2.776 0.155 -0.274 C1 A7Q 11 A7Q O O1 O 0 1 N N N -14.422 17.553 -22.124 4.596 1.161 0.920 O A7Q 12 A7Q C C12 C 0 1 N N N -13.262 16.757 -22.382 4.135 0.797 -0.383 C A7Q 13 A7Q N N1 N 0 1 Y N N -12.179 14.729 -19.400 0.438 0.376 -0.247 N A7Q 14 A7Q O1 O2 O 0 1 N N N -10.739 15.226 -17.651 -0.962 -1.454 0.001 O1 A7Q 15 A7Q H1 H1 H 0 1 N N N -13.437 14.416 -21.028 1.718 1.997 -0.466 H1 A7Q 16 A7Q H2 H2 H 0 1 N N N -9.096 13.166 -17.688 -1.954 -0.201 -2.075 H2 A7Q 17 A7Q H3 H3 H 0 1 N N N -9.451 10.997 -16.565 -3.859 1.357 -2.017 H3 A7Q 18 A7Q H4 H4 H 0 1 N N N -11.493 10.611 -15.255 -4.995 1.836 0.113 H4 A7Q 19 A7Q H5 H5 H 0 1 N N N -13.194 12.376 -15.073 -4.227 0.762 2.190 H5 A7Q 20 A7Q H6 H6 H 0 1 N N N -12.840 14.549 -16.190 -2.321 -0.794 2.141 H6 A7Q 21 A7Q H7 H7 H 0 1 N N N -10.446 17.518 -18.779 1.264 -2.832 0.104 H7 A7Q 22 A7Q H8 H8 H 0 1 N N N -11.538 18.207 -20.863 3.537 -1.844 -0.055 H8 A7Q 23 A7Q H9 H9 H 0 1 N N N -14.833 17.790 -22.947 5.467 1.580 0.926 H9 A7Q 24 A7Q H10 H10 H 0 1 N N N -13.565 15.850 -22.925 4.834 0.091 -0.831 H10 A7Q 25 A7Q H11 H11 H 0 1 N N N -12.560 17.337 -22.999 4.067 1.688 -1.006 H11 A7Q 26 # 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 A7Q C O SING N N 1 A7Q C C1 SING N N 2 A7Q C1 C11 DOUB Y N 3 A7Q C1 C2 SING Y N 4 A7Q C11 N SING Y N 5 A7Q C2 C3 DOUB Y N 6 A7Q N C4 DOUB Y N 7 A7Q C3 C4 SING Y N 8 A7Q C4 O1 SING N N 9 A7Q O1 C5 SING N N 10 A7Q C10 C5 DOUB Y N 11 A7Q C10 C9 SING Y N 12 A7Q C5 C6 SING Y N 13 A7Q C9 C8 DOUB Y N 14 A7Q C6 C7 DOUB Y N 15 A7Q C8 C7 SING Y N 16 A7Q C11 H1 SING N N 17 A7Q C10 H2 SING N N 18 A7Q C9 H3 SING N N 19 A7Q C8 H4 SING N N 20 A7Q C7 H5 SING N N 21 A7Q C6 H6 SING N N 22 A7Q C3 H7 SING N N 23 A7Q C2 H8 SING N N 24 A7Q O H9 SING N N 25 A7Q C H10 SING N N 26 A7Q C H11 SING N N 27 # 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 A7Q InChI InChI 1.03 "InChI=1S/C12H11NO2/c14-9-10-6-7-12(13-8-10)15-11-4-2-1-3-5-11/h1-8,14H,9H2" A7Q InChIKey InChI 1.03 ZAKRVFYNLKKPOF-UHFFFAOYSA-N A7Q SMILES_CANONICAL CACTVS 3.385 "OCc1ccc(Oc2ccccc2)nc1" A7Q SMILES CACTVS 3.385 "OCc1ccc(Oc2ccccc2)nc1" A7Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)Oc2ccc(cn2)CO" A7Q SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)Oc2ccc(cn2)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 A7Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(6-phenoxypyridin-3-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 A7Q "Create component" 2017-08-16 RCSB A7Q "Initial release" 2017-11-01 RCSB #