data_KY1
# 
_chem_comp.id                                    KY1 
_chem_comp.name                                  "4-(2-AMINOPHENYL)-4-OXOBUTANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H11 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-03-10 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        193.199 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KY1 
_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        2CH2 
_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 
KY1 CA   CA   C 0 1 N N N -30.627 14.041 16.422 -2.462 0.601  -0.031 CA   KY1 1  
KY1 CB   CB   C 0 1 N N N -31.015 13.665 17.824 -1.220 -0.291 0.008  CB   KY1 2  
KY1 CG   CG   C 0 1 Y N N -30.495 9.933  18.894 2.501  0.742  0.037  CG   KY1 3  
KY1 CD1  CD1  C 0 1 Y N N -31.281 8.822  19.257 3.752  0.138  0.060  CD1  KY1 4  
KY1 CE1  CE1  C 0 1 Y N N -32.681 8.908  19.273 3.857  -1.237 0.018  CE1  KY1 5  
KY1 CZ   CZ   C 0 1 Y N N -33.329 10.091 18.947 2.719  -2.028 -0.047 CZ   KY1 6  
KY1 CE2  CE2  C 0 1 Y N N -32.554 11.191 18.588 1.470  -1.450 -0.071 CE2  KY1 7  
KY1 CD2  CD2  C 0 1 Y N N -31.152 11.141 18.559 1.345  -0.056 -0.023 CD2  KY1 8  
KY1 C    C    C 0 1 N N N -31.000 12.912 15.492 -3.699 -0.258 0.024  C    KY1 9  
KY1 O    O    O 0 1 N N N -31.940 13.057 14.688 -3.598 -1.460 0.088  O    KY1 10 
KY1 OXT  OXT  O 0 1 N N N -30.349 11.846 15.539 -4.914 0.313  0.001  OXT  KY1 11 
KY1 C1   C1   C 0 1 N N N -30.351 12.369 18.184 0.017  0.568  -0.047 C1   KY1 12 
KY1 O2   O2   O 0 1 N N N -29.125 12.296 18.157 -0.084 1.775  -0.111 O2   KY1 13 
KY1 N1   N1   N 0 1 N N N -29.130 9.831  18.889 2.394  2.124  0.079  N1   KY1 14 
KY1 HAC1 1HAC H 0 0 N N N -29.543 14.222 16.371 -2.451 1.277  0.823  HAC1 KY1 15 
KY1 HAC2 2HAC H 0 0 N N N -31.158 14.957 16.124 -2.463 1.182  -0.954 HAC2 KY1 16 
KY1 HBC1 1HBC H 0 0 N N N -32.107 13.553 17.890 -1.231 -0.967 -0.847 HBC1 KY1 17 
KY1 HBC2 2HBC H 0 0 N N N -30.691 14.452 18.521 -1.218 -0.872 0.930  HBC2 KY1 18 
KY1 HD1  HD1  H 0 1 N N N -30.800 7.893  19.526 4.644  0.745  0.111  HD1  KY1 19 
KY1 HE1  HE1  H 0 1 N N N -33.264 8.040  19.543 4.831  -1.702 0.036  HE1  KY1 20 
KY1 HZ   HZ   H 0 1 N N N -34.407 10.157 18.971 2.813  -3.103 -0.080 HZ   KY1 21 
KY1 HE2  HE2  H 0 1 N N N -33.049 12.114 18.323 0.588  -2.071 -0.122 HE2  KY1 22 
KY1 HXT  HXT  H 0 1 N N N -30.692 11.236 14.896 -5.708 -0.238 0.037  HXT  KY1 23 
KY1 H1N1 1H1N H 0 0 N N N -28.735 10.620 19.359 3.186  2.669  0.207  H1N1 KY1 24 
KY1 H1N2 2H1N H 0 0 N N N -28.801 9.806  17.945 1.527  2.547  -0.024 H1N2 KY1 25 
# 
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 
KY1 CA  CB   SING N N 1  
KY1 CA  C    SING N N 2  
KY1 CA  HAC1 SING N N 3  
KY1 CA  HAC2 SING N N 4  
KY1 CB  C1   SING N N 5  
KY1 CB  HBC1 SING N N 6  
KY1 CB  HBC2 SING N N 7  
KY1 CG  CD1  DOUB Y N 8  
KY1 CG  CD2  SING Y N 9  
KY1 CG  N1   SING N N 10 
KY1 CD1 CE1  SING Y N 11 
KY1 CD1 HD1  SING N N 12 
KY1 CE1 CZ   DOUB Y N 13 
KY1 CE1 HE1  SING N N 14 
KY1 CZ  CE2  SING Y N 15 
KY1 CZ  HZ   SING N N 16 
KY1 CE2 CD2  DOUB Y N 17 
KY1 CE2 HE2  SING N N 18 
KY1 CD2 C1   SING N N 19 
KY1 C   O    DOUB N N 20 
KY1 C   OXT  SING N N 21 
KY1 OXT HXT  SING N N 22 
KY1 C1  O2   DOUB N N 23 
KY1 N1  H1N1 SING N N 24 
KY1 N1  H1N2 SING N N 25 
# 
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 
KY1 SMILES           ACDLabs              10.04 "O=C(c1ccccc1N)CCC(=O)O"                                                          
KY1 SMILES_CANONICAL CACTVS               3.341 "Nc1ccccc1C(=O)CCC(O)=O"                                                          
KY1 SMILES           CACTVS               3.341 "Nc1ccccc1C(=O)CCC(O)=O"                                                          
KY1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)C(=O)CCC(=O)O)N"                                                      
KY1 SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)C(=O)CCC(=O)O)N"                                                      
KY1 InChI            InChI                1.03  "InChI=1S/C10H11NO3/c11-8-4-2-1-3-7(8)9(12)5-6-10(13)14/h1-4H,5-6,11H2,(H,13,14)" 
KY1 InChIKey         InChI                1.03  BIASMBPERGWEBX-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 
KY1 "SYSTEMATIC NAME" ACDLabs              10.04 "4-(2-aminophenyl)-4-oxobutanoic acid"  
KY1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-(2-aminophenyl)-4-oxo-butanoic 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 
KY1 "Create component"  2006-03-10 EBI  
KY1 "Modify descriptor" 2011-06-04 RCSB 
# 
