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 
# 
