data_KOH # _chem_comp.id KOH _chem_comp.name "3-[2-chloranyl-4-(1~{H}-imidazol-2-yl)phenoxy]propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H11 Cl N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-09 _chem_comp.pdbx_modified_date 2016-06-17 _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 266.680 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KOH _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 5KDQ _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 KOH N1 N1 N 0 1 Y N N 21.643 -27.615 10.363 -4.640 0.233 0.014 N1 KOH 1 KOH C2 C1 C 0 1 Y N N 22.337 -28.782 10.652 -5.791 -0.509 0.007 C2 KOH 2 KOH C3 C2 C 0 1 Y N N 23.156 -29.119 9.620 -5.424 -1.806 -0.005 C3 KOH 3 KOH N4 N2 N 0 1 Y N N 23.030 -28.250 8.686 -4.087 -1.867 -0.006 N4 KOH 4 KOH C5 C3 C 0 1 Y N N 22.154 -27.336 9.096 -3.598 -0.647 -0.001 C5 KOH 5 KOH C6 C4 C 0 1 Y N N 21.708 -26.172 8.282 -2.163 -0.290 -0.001 C6 KOH 6 KOH C7 C5 C 0 1 Y N N 21.972 -24.867 8.652 -1.192 -1.293 -0.005 C7 KOH 7 KOH C8 C6 C 0 1 Y N N 21.514 -23.825 7.867 0.145 -0.957 -0.005 C8 KOH 8 KOH C9 C7 C 0 1 Y N N 20.970 -26.436 7.147 -1.776 1.051 -0.001 C9 KOH 9 KOH C10 C8 C 0 1 Y N N 20.513 -25.398 6.368 -0.436 1.380 -0.006 C10 KOH 10 KOH CL1 CL1 CL 0 0 N N N 19.613 -25.795 4.957 0.048 3.047 0.001 CL1 KOH 11 KOH C12 C9 C 0 1 Y N N 20.788 -24.084 6.717 0.527 0.378 -0.000 C12 KOH 12 KOH O13 O1 O 0 1 N N N 20.328 -23.039 5.947 1.846 0.705 -0.005 O13 KOH 13 KOH C14 C10 C 0 1 N N N 19.062 -22.538 6.217 2.782 -0.374 0.002 C14 KOH 14 KOH C15 C11 C 0 1 N N N 18.763 -22.036 7.600 4.206 0.186 -0.005 C15 KOH 15 KOH C16 C12 C 0 1 N N N 19.175 -20.645 8.000 5.193 -0.953 0.002 C16 KOH 16 KOH O17 O2 O 0 1 N N N 18.365 -19.896 8.628 6.511 -0.698 -0.002 O17 KOH 17 KOH O18 O3 O 0 1 N N N 20.336 -20.219 7.719 4.799 -2.095 0.012 O18 KOH 18 KOH H1 H1 H 0 1 N N N 20.969 -27.117 10.908 -4.578 1.201 0.023 H1 KOH 19 KOH H2 H2 H 0 1 N N N 22.240 -29.344 11.569 -6.801 -0.127 0.012 H2 KOH 20 KOH H3 H3 H 0 1 N N N 23.808 -29.980 9.592 -6.095 -2.652 -0.012 H3 KOH 21 KOH H5 H5 H 0 1 N N N 22.534 -24.662 9.551 -1.488 -2.332 -0.009 H5 KOH 22 KOH H6 H6 H 0 1 N N N 21.724 -22.805 8.152 0.896 -1.733 -0.009 H6 KOH 23 KOH H7 H7 H 0 1 N N N 20.751 -27.457 6.870 -2.524 1.830 0.002 H7 KOH 24 KOH H8 H8 H 0 1 N N N 18.891 -21.700 5.525 2.633 -0.978 0.897 H8 KOH 25 KOH H9 H9 H 0 1 N N N 18.343 -23.343 6.003 2.630 -0.992 -0.883 H9 KOH 26 KOH H10 H10 H 0 1 N N N 17.672 -22.094 7.730 4.354 0.790 -0.900 H10 KOH 27 KOH H11 H11 H 0 1 N N N 19.253 -22.727 8.302 4.357 0.804 0.880 H11 KOH 28 KOH H12 H12 H 0 1 N N N 18.781 -19.061 8.809 7.106 -1.461 0.003 H12 KOH 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 KOH CL1 C10 SING N N 1 KOH O13 C14 SING N N 2 KOH O13 C12 SING N N 3 KOH C14 C15 SING N N 4 KOH C10 C12 DOUB Y N 5 KOH C10 C9 SING Y N 6 KOH C12 C8 SING Y N 7 KOH C9 C6 DOUB Y N 8 KOH C15 C16 SING N N 9 KOH O18 C16 DOUB N N 10 KOH C8 C7 DOUB Y N 11 KOH C16 O17 SING N N 12 KOH C6 C7 SING Y N 13 KOH C6 C5 SING N N 14 KOH N4 C5 DOUB Y N 15 KOH N4 C3 SING Y N 16 KOH C5 N1 SING Y N 17 KOH C3 C2 DOUB Y N 18 KOH N1 C2 SING Y N 19 KOH N1 H1 SING N N 20 KOH C2 H2 SING N N 21 KOH C3 H3 SING N N 22 KOH C7 H5 SING N N 23 KOH C8 H6 SING N N 24 KOH C9 H7 SING N N 25 KOH C14 H8 SING N N 26 KOH C14 H9 SING N N 27 KOH C15 H10 SING N N 28 KOH C15 H11 SING N N 29 KOH O17 H12 SING N N 30 # 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 KOH InChI InChI 1.03 "InChI=1S/C12H11ClN2O3/c13-9-7-8(12-14-4-5-15-12)1-2-10(9)18-6-3-11(16)17/h1-2,4-5,7H,3,6H2,(H,14,15)(H,16,17)" KOH InChIKey InChI 1.03 JDFUCVHWLSVLIA-UHFFFAOYSA-N KOH SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCOc1ccc(cc1Cl)c2[nH]ccn2" KOH SMILES CACTVS 3.385 "OC(=O)CCOc1ccc(cc1Cl)c2[nH]ccn2" KOH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cc(c(cc1c2[nH]ccn2)Cl)OCCC(=O)O" KOH SMILES "OpenEye OEToolkits" 2.0.5 "c1cc(c(cc1c2[nH]ccn2)Cl)OCCC(=O)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 KOH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "3-[2-chloranyl-4-(1~{H}-imidazol-2-yl)phenoxy]propanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KOH "Create component" 2016-06-09 RCSB KOH "Initial release" 2016-06-22 RCSB #