data_K91 # _chem_comp.id K91 _chem_comp.name "4-chloro-2-[(5-chloroquinolin-8-yl)oxy]phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H9 Cl2 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-05-30 _chem_comp.pdbx_modified_date 2012-02-24 _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 306.143 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K91 _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 3AZ9 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 K91 C1 C1 C 0 1 Y N N -21.186 27.138 47.036 -3.118 1.374 0.496 C1 K91 1 K91 C2 C2 C 0 1 Y N N -20.928 28.364 47.638 -4.221 0.655 0.065 C2 K91 2 K91 C3 C3 C 0 1 Y N N -21.513 28.676 48.859 -4.080 -0.668 -0.310 C3 K91 3 K91 C4 C4 C 0 1 Y N N -22.356 27.760 49.478 -2.840 -1.278 -0.256 C4 K91 4 K91 C5 C5 C 0 1 Y N N -22.612 26.535 48.874 -1.734 -0.565 0.173 C5 K91 5 K91 C6 C6 C 0 1 Y N N -22.026 26.226 47.652 -1.869 0.761 0.551 C6 K91 6 K91 O7 O7 O 0 1 N N N -22.279 25.018 47.057 -0.784 1.463 0.973 O7 K91 7 K91 C8 C8 C 0 1 Y N N -21.507 23.929 47.363 0.431 0.859 0.906 C8 K91 8 K91 C9 C9 C 0 1 Y N N -22.028 22.907 48.150 0.934 0.206 1.995 C9 K91 9 K91 C10 C10 C 0 1 Y N N -21.246 21.801 48.461 2.178 -0.418 1.946 C10 K91 10 K91 C11 C11 C 0 1 Y N N -19.942 21.716 47.986 2.929 -0.394 0.809 C11 K91 11 K91 C12 C12 C 0 1 Y N N -19.423 22.738 47.199 2.445 0.268 -0.332 C12 K91 12 K91 C13 C13 C 0 1 Y N N -20.204 23.844 46.887 1.178 0.900 -0.290 C13 K91 13 K91 N14 N14 N 0 1 Y N N -19.701 24.839 46.122 0.711 1.526 -1.373 N14 K91 14 K91 C15 C15 C 0 1 Y N N -18.449 24.783 45.651 1.400 1.566 -2.488 C15 K91 15 K91 C16 C16 C 0 1 Y N N -17.632 23.696 45.938 2.650 0.960 -2.599 C16 K91 16 K91 C17 C17 C 0 1 Y N N -18.122 22.659 46.721 3.191 0.313 -1.524 C17 K91 17 K91 CL18 CL18 CL 0 0 N N N -18.931 20.288 48.387 4.477 -1.179 0.771 CL18 K91 18 K91 O19 O19 O 0 1 N N N -20.612 26.833 45.839 -3.254 2.677 0.861 O19 K91 19 K91 CL20 CL20 CL 0 0 N N N -23.113 28.160 51.055 -2.670 -2.940 -0.728 CL20 K91 20 K91 H2 H2 H 0 1 N N N -20.272 29.074 47.156 -5.190 1.128 0.022 H2 K91 21 K91 H3 H3 H 0 1 N N N -21.313 29.629 49.327 -4.941 -1.228 -0.646 H3 K91 22 K91 H5 H5 H 0 1 N N N -23.267 25.823 49.354 -0.766 -1.043 0.215 H5 K91 23 K91 H9 H9 H 0 1 N N N -23.041 22.973 48.519 0.358 0.173 2.908 H9 K91 24 K91 H10 H10 H 0 1 N N N -21.651 21.008 49.072 2.553 -0.928 2.822 H10 K91 25 K91 H15 H15 H 0 1 N N N -18.070 25.591 45.042 0.988 2.082 -3.342 H15 K91 26 K91 H16 H16 H 0 1 N N N -16.623 23.658 45.555 3.194 1.010 -3.530 H16 K91 27 K91 H17 H17 H 0 1 N N N -17.502 21.806 46.954 4.159 -0.161 -1.592 H17 K91 28 K91 HO19 HO19 H 0 0 N N N -20.888 25.966 45.567 -3.456 2.804 1.798 HO19 K91 29 # 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 K91 C1 C2 DOUB Y N 1 K91 C1 C6 SING Y N 2 K91 C1 O19 SING N N 3 K91 C2 C3 SING Y N 4 K91 C3 C4 DOUB Y N 5 K91 C4 C5 SING Y N 6 K91 C4 CL20 SING N N 7 K91 C5 C6 DOUB Y N 8 K91 C6 O7 SING N N 9 K91 O7 C8 SING N N 10 K91 C8 C9 DOUB Y N 11 K91 C8 C13 SING Y N 12 K91 C9 C10 SING Y N 13 K91 C10 C11 DOUB Y N 14 K91 C11 C12 SING Y N 15 K91 C11 CL18 SING N N 16 K91 C12 C13 DOUB Y N 17 K91 C12 C17 SING Y N 18 K91 C13 N14 SING Y N 19 K91 N14 C15 DOUB Y N 20 K91 C15 C16 SING Y N 21 K91 C16 C17 DOUB Y N 22 K91 C2 H2 SING N N 23 K91 C3 H3 SING N N 24 K91 C5 H5 SING N N 25 K91 C9 H9 SING N N 26 K91 C10 H10 SING N N 27 K91 C15 H15 SING N N 28 K91 C16 H16 SING N N 29 K91 C17 H17 SING N N 30 K91 O19 HO19 SING N N 31 # 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 K91 SMILES ACDLabs 12.01 "Clc3cc(Oc1ccc(Cl)c2cccnc12)c(O)cc3" K91 SMILES_CANONICAL CACTVS 3.370 "Oc1ccc(Cl)cc1Oc2ccc(Cl)c3cccnc23" K91 SMILES CACTVS 3.370 "Oc1ccc(Cl)cc1Oc2ccc(Cl)c3cccnc23" K91 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1cc2c(ccc(c2nc1)Oc3cc(ccc3O)Cl)Cl" K91 SMILES "OpenEye OEToolkits" 1.7.2 "c1cc2c(ccc(c2nc1)Oc3cc(ccc3O)Cl)Cl" K91 InChI InChI 1.03 "InChI=1S/C15H9Cl2NO2/c16-9-3-5-12(19)14(8-9)20-13-6-4-11(17)10-2-1-7-18-15(10)13/h1-8,19H" K91 InChIKey InChI 1.03 PXDPCRTVJVDTRN-UHFFFAOYSA-N # 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 K91 "SYSTEMATIC NAME" ACDLabs 12.01 "4-chloro-2-[(5-chloroquinolin-8-yl)oxy]phenol" K91 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "4-chloranyl-2-(5-chloranylquinolin-8-yl)oxy-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 K91 "Create component" 2011-05-30 PDBJ K91 "Modify aromatic_flag" 2011-06-04 RCSB K91 "Modify descriptor" 2011-06-04 RCSB #