data_CHP
# 
_chem_comp.id                                    CHP 
_chem_comp.name                                  3-CHLORO-4-HYDROXYPHENYLGLYCINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C8 H8 Cl N O3" 
_chem_comp.mon_nstd_parent_comp_id               GLY 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        201.607 
_chem_comp.one_letter_code                       G 
_chem_comp.three_letter_code                     CHP 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1DSR 
_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 
CHP N   N   N  0 1 N N N 16.805 26.879 22.518 0.106  1.917  2.323  N   CHP 1  
CHP CA  CA  C  0 1 N N S 16.886 26.315 21.138 -0.537 0.611  2.123  CA  CHP 2  
CHP C   C   C  0 1 N N N 15.521 25.644 20.735 0.302  -0.465 2.759  C   CHP 3  
CHP O   O   O  0 1 N N N 15.248 25.344 19.571 1.501  -0.332 2.831  O   CHP 4  
CHP OXT OXT O  0 1 N Y N 14.678 25.428 21.828 -0.280 -1.572 3.246  OXT CHP 5  
CHP C1  C1  C  0 1 Y N N 18.185 25.444 20.957 -0.672 0.338  0.647  C1  CHP 6  
CHP C2  C2  C  0 1 Y N N 18.209 24.195 20.314 0.455  0.285  -0.149 C2  CHP 7  
CHP C3  C3  C  0 1 Y N N 19.387 23.457 20.221 0.335  0.029  -1.503 C3  CHP 8  
CHP CL3 CL3 CL 0 0 N N N 19.396 21.874 19.456 1.752  -0.043 -2.503 CL3 CHP 9  
CHP C4  C4  C  0 1 Y N N 20.565 23.959 20.764 -0.920 -0.164 -2.061 C4  CHP 10 
CHP O4  O4  O  0 1 N N N 21.716 23.214 20.732 -1.042 -0.411 -3.393 O4  CHP 11 
CHP C5  C5  C  0 1 Y N N 20.570 25.197 21.389 -2.050 -0.105 -1.259 C5  CHP 12 
CHP C6  C6  C  0 1 Y N N 19.402 25.945 21.457 -1.924 0.145  0.092  C6  CHP 13 
CHP H   1HN H  0 1 N N N 17.043 26.302 23.335 1.013  1.863  1.883  H   CHP 14 
CHP H2  2HN H  0 1 N Y N 16.512 26.177 23.197 -0.431 2.589  1.796  H2  CHP 15 
CHP HA  HA  H  0 1 N N N 17.006 27.157 20.432 -1.526 0.620  2.583  HA  CHP 16 
CHP HXT HXT H  0 1 N Y N 13.854 25.023 21.585 0.259  -2.263 3.654  HXT CHP 17 
CHP HC2 H2  H  0 1 N N N 17.304 23.780 19.904 1.432  0.436  0.285  HC2 CHP 18 
CHP HO4 HO4 H  0 1 N N N 21.523 22.366 20.324 -1.135 0.446  -3.829 HO4 CHP 19 
CHP H5  H5  H  0 1 N N N 21.450 25.549 21.901 -3.028 -0.256 -1.692 H5  CHP 20 
CHP H6  H6  H  0 1 N N N 19.419 26.882 21.998 -2.803 0.191  0.717  H6  CHP 21 
# 
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 
CHP N   CA  SING N N 1  
CHP N   H   SING N N 2  
CHP N   H2  SING N N 3  
CHP CA  C   SING N N 4  
CHP CA  C1  SING N N 5  
CHP CA  HA  SING N N 6  
CHP C   O   DOUB N N 7  
CHP C   OXT SING N N 8  
CHP OXT HXT SING N N 9  
CHP C1  C2  DOUB Y N 10 
CHP C1  C6  SING Y N 11 
CHP C2  C3  SING Y N 12 
CHP C2  HC2 SING N N 13 
CHP C3  CL3 SING N N 14 
CHP C3  C4  DOUB Y N 15 
CHP C4  O4  SING N N 16 
CHP C4  C5  SING Y N 17 
CHP O4  HO4 SING N N 18 
CHP C5  C6  DOUB Y N 19 
CHP C5  H5  SING N N 20 
CHP C6  H6  SING N N 21 
# 
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 
CHP SMILES           ACDLabs              10.04 "Clc1cc(ccc1O)C(C(=O)O)N"                                                                       
CHP InChI            InChI                1.02b "InChI=1/C8H8ClNO3/c9-5-3-4(1-2-6(5)11)7(10)8(12)13/h1-3,7,11H,10H2,(H,12,13)/t7-/m0/s1/f/h12H" 
CHP InChIKey         InChI                1.02b FLZDFFKRJPLFGS-QAGWHEPADP                                                                       
CHP SMILES_CANONICAL CACTVS               3.341 "N[C@H](C(O)=O)c1ccc(O)c(Cl)c1"                                                                 
CHP SMILES           CACTVS               3.341 "N[CH](C(O)=O)c1ccc(O)c(Cl)c1"                                                                  
CHP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1[C@@H](C(=O)O)N)Cl)O"                                                                
CHP SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1C(C(=O)O)N)Cl)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 
CHP "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-amino(3-chloro-4-hydroxyphenyl)ethanoic acid"       
CHP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-2-(3-chloro-4-hydroxy-phenyl)ethanoic acid" 
# 
