data_BA8 # _chem_comp.id BA8 _chem_comp.name "4-[2-(2-chlorophenyl)pyrazol-3-yl]-6-(2-pyridin-2-ylethyl)benzene-1,3-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H18 Cl N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-29 _chem_comp.pdbx_modified_date 2018-05-25 _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 391.850 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BA8 _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 6ELP _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 BA8 C1 C1 C 0 1 Y N N 1.243 33.737 25.692 -1.086 1.286 -0.329 C1 BA8 1 BA8 C2 C2 C 0 1 Y N N 0.067 33.346 26.356 -1.179 2.622 -0.700 C2 BA8 2 BA8 C3 C3 C 0 1 Y N N -1.186 33.724 25.857 -0.074 3.454 -0.597 C3 BA8 3 BA8 C8 C4 C 0 1 Y N N -0.111 35.830 22.852 2.503 1.068 0.751 C8 BA8 4 BA8 C9 C5 C 0 1 Y N N -0.669 35.642 21.607 3.298 1.625 1.714 C9 BA8 5 BA8 C10 C6 C 0 1 Y N N -0.396 36.787 20.851 4.411 0.800 1.881 C10 BA8 6 BA8 C13 C7 C 0 1 Y N N 1.091 37.690 23.987 2.643 -0.959 -0.648 C13 BA8 7 BA8 C14 C8 C 0 1 Y N N 2.481 37.635 24.138 2.598 -2.325 -0.397 C14 BA8 8 BA8 C15 C9 C 0 1 Y N N 3.117 38.174 25.267 2.135 -3.191 -1.371 C15 BA8 9 BA8 C16 C10 C 0 1 Y N N 2.338 38.741 26.272 1.719 -2.698 -2.593 C16 BA8 10 BA8 C21 C11 C 0 1 N N N 2.613 33.269 26.181 -2.291 0.389 -0.444 C21 BA8 11 BA8 C22 C12 C 0 1 Y N N 6.247 30.272 25.100 -5.848 -1.955 1.561 C22 BA8 12 BA8 C24 C13 C 0 1 Y N N 7.047 32.370 25.985 -6.225 -1.004 -0.596 C24 BA8 13 BA8 N25 N1 N 0 1 Y N N 5.834 32.903 25.811 -5.158 -0.241 -0.453 N25 BA8 14 BA8 C27 C14 C 0 1 Y N N 4.994 30.881 24.909 -4.737 -1.133 1.678 C27 BA8 15 BA8 C4 C15 C 0 1 Y N N -1.279 34.526 24.716 1.127 2.955 -0.124 C4 BA8 16 BA8 C5 C16 C 0 1 Y N N -0.109 34.922 24.033 1.222 1.609 0.250 C5 BA8 17 BA8 C6 C17 C 0 1 Y N N 1.140 34.512 24.543 0.107 0.778 0.139 C6 BA8 18 BA8 O7 O1 O 0 1 N N N 0.134 32.652 27.523 -2.357 3.114 -1.166 O7 BA8 19 BA8 N11 N2 N 0 1 Y N N 0.289 37.628 21.581 4.305 -0.216 1.061 N11 BA8 20 BA8 N12 N3 N 0 1 Y N N 0.457 37.084 22.866 3.116 -0.080 0.334 N12 BA8 21 BA8 C17 C18 C 0 1 Y N N 0.945 38.784 26.131 1.763 -1.339 -2.846 C17 BA8 22 BA8 C18 C19 C 0 1 Y N N 0.313 38.225 25.027 2.223 -0.469 -1.877 C18 BA8 23 BA8 CL CL1 CL 0 0 N N N 3.413 36.897 22.881 3.122 -2.944 1.138 CL BA8 24 BA8 O20 O2 O 0 1 N N N -2.509 34.840 24.249 2.210 3.769 -0.024 O20 BA8 25 BA8 C23 C20 C 0 1 Y N N 7.290 31.040 25.630 -6.601 -1.886 0.399 C23 BA8 26 BA8 C26 C21 C 0 1 Y N N 4.815 32.208 25.305 -4.420 -0.279 0.638 C26 BA8 27 BA8 C28 C22 C 0 1 N N N 3.496 32.881 24.989 -3.215 0.618 0.753 C28 BA8 28 BA8 H1 H1 H 0 1 N N N -2.085 33.394 26.356 -0.151 4.492 -0.887 H1 BA8 29 BA8 H2 H2 H 0 1 N N N -1.216 34.772 21.276 3.101 2.542 2.249 H2 BA8 30 BA8 H3 H3 H 0 1 N N N -0.702 36.950 19.828 5.224 0.971 2.571 H3 BA8 31 BA8 H4 H4 H 0 1 N N N 4.193 38.149 25.355 2.100 -4.252 -1.176 H4 BA8 32 BA8 H5 H5 H 0 1 N N N 2.806 39.146 27.157 1.358 -3.376 -3.353 H5 BA8 33 BA8 H6 H6 H 0 1 N N N 2.486 32.396 26.838 -2.827 0.617 -1.366 H6 BA8 34 BA8 H7 H7 H 0 1 N N N 3.096 34.083 26.742 -1.969 -0.652 -0.460 H7 BA8 35 BA8 H8 H8 H 0 1 N N N 6.401 29.234 24.843 -6.118 -2.635 2.356 H8 BA8 36 BA8 H9 H9 H 0 1 N N N 7.843 32.969 26.402 -6.805 -0.945 -1.505 H9 BA8 37 BA8 H10 H10 H 0 1 N N N 4.180 30.329 24.462 -4.128 -1.160 2.569 H10 BA8 38 BA8 H11 H11 H 0 1 N N N 2.041 34.808 24.027 0.178 -0.262 0.419 H11 BA8 39 BA8 H12 H12 H 0 1 N N N -0.745 32.470 27.834 -2.935 3.469 -0.476 H12 BA8 40 BA8 H13 H13 H 0 1 N N N 0.350 39.261 26.896 1.437 -0.958 -3.803 H13 BA8 41 BA8 H14 H14 H 0 1 N N N -0.765 38.202 24.969 2.257 0.592 -2.076 H14 BA8 42 BA8 H15 H15 H 0 1 N N N -3.170 34.492 24.836 2.326 4.163 0.852 H15 BA8 43 BA8 H16 H16 H 0 1 N N N 8.272 30.610 25.763 -7.470 -2.515 0.273 H16 BA8 44 BA8 H17 H17 H 0 1 N N N 3.718 33.800 24.427 -2.678 0.390 1.675 H17 BA8 45 BA8 H18 H18 H 0 1 N N N 2.916 32.194 24.355 -3.537 1.660 0.769 H18 BA8 46 # 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 BA8 C10 N11 DOUB Y N 1 BA8 C10 C9 SING Y N 2 BA8 N11 N12 SING Y N 3 BA8 C9 C8 DOUB Y N 4 BA8 C8 N12 SING Y N 5 BA8 C8 C5 SING N N 6 BA8 N12 C13 SING N N 7 BA8 CL C14 SING N N 8 BA8 C13 C14 DOUB Y N 9 BA8 C13 C18 SING Y N 10 BA8 C5 C6 DOUB Y N 11 BA8 C5 C4 SING Y N 12 BA8 C14 C15 SING Y N 13 BA8 O20 C4 SING N N 14 BA8 C6 C1 SING Y N 15 BA8 C4 C3 DOUB Y N 16 BA8 C27 C22 DOUB Y N 17 BA8 C27 C26 SING Y N 18 BA8 C28 C26 SING N N 19 BA8 C28 C21 SING N N 20 BA8 C18 C17 DOUB Y N 21 BA8 C22 C23 SING Y N 22 BA8 C15 C16 DOUB Y N 23 BA8 C26 N25 DOUB Y N 24 BA8 C23 C24 DOUB Y N 25 BA8 C1 C21 SING N N 26 BA8 C1 C2 DOUB Y N 27 BA8 N25 C24 SING Y N 28 BA8 C3 C2 SING Y N 29 BA8 C17 C16 SING Y N 30 BA8 C2 O7 SING N N 31 BA8 C3 H1 SING N N 32 BA8 C9 H2 SING N N 33 BA8 C10 H3 SING N N 34 BA8 C15 H4 SING N N 35 BA8 C16 H5 SING N N 36 BA8 C21 H6 SING N N 37 BA8 C21 H7 SING N N 38 BA8 C22 H8 SING N N 39 BA8 C24 H9 SING N N 40 BA8 C27 H10 SING N N 41 BA8 C6 H11 SING N N 42 BA8 O7 H12 SING N N 43 BA8 C17 H13 SING N N 44 BA8 C18 H14 SING N N 45 BA8 O20 H15 SING N N 46 BA8 C23 H16 SING N N 47 BA8 C28 H17 SING N N 48 BA8 C28 H18 SING N N 49 # 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 BA8 InChI InChI 1.03 "InChI=1S/C22H18ClN3O2/c23-18-6-1-2-7-20(18)26-19(10-12-25-26)17-13-15(21(27)14-22(17)28)8-9-16-5-3-4-11-24-16/h1-7,10-14,27-28H,8-9H2" BA8 InChIKey InChI 1.03 XKWFQNKDUUWEFR-UHFFFAOYSA-N BA8 SMILES_CANONICAL CACTVS 3.385 "Oc1cc(O)c(cc1CCc2ccccn2)c3ccnn3c4ccccc4Cl" BA8 SMILES CACTVS 3.385 "Oc1cc(O)c(cc1CCc2ccccn2)c3ccnn3c4ccccc4Cl" BA8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)n2c(ccn2)c3cc(c(cc3O)O)CCc4ccccn4)Cl" BA8 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)n2c(ccn2)c3cc(c(cc3O)O)CCc4ccccn4)Cl" # 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 BA8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[2-(2-chlorophenyl)pyrazol-3-yl]-6-(2-pyridin-2-ylethyl)benzene-1,3-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BA8 "Create component" 2017-09-29 EBI BA8 "Initial release" 2018-05-30 RCSB #