data_PHX
# 
_chem_comp.id                                    PHX 
_chem_comp.name                                  "4-{[(Z)-(5-OXO-2-PHENYL-1,3-OXAZOL-4(5H)-YLIDENE)METHYL]AMINO}BUTANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H12 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-04-09 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        272.256 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PHX 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2CJU 
_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 
PHX CAC  CAC  C 0 1 Y N N 16.814 28.083 57.223 -5.523 -2.034 -2.299 CAC  PHX 1  
PHX CAB  CAB  C 0 1 Y N N 17.582 29.218 58.056 -6.297 -2.835 -3.139 CAB  PHX 2  
PHX CAM  CAM  C 0 1 Y N N 18.009 29.055 59.605 -7.402 -2.293 -3.796 CAM  PHX 3  
PHX CAQ  CAQ  C 0 1 Y N N 17.645 27.658 60.055 -7.733 -0.951 -3.613 CAQ  PHX 4  
PHX CAR  CAR  C 0 1 Y N N 16.883 26.508 59.238 -6.959 -0.150 -2.773 CAR  PHX 5  
PHX CAN  CAN  C 0 1 Y N N 16.417 26.756 57.794 -5.848 -0.684 -2.109 CAN  PHX 6  
PHX CAO  CAO  C 0 1 Y N N 15.719 25.923 57.433 -5.048 0.143  -1.240 CAO  PHX 7  
PHX NAD  NAD  N 0 1 Y N N 15.351 24.550 57.631 -3.999 -0.181 -0.555 NAD  PHX 8  
PHX OAS  OAS  O 0 1 Y N N 15.439 26.299 56.060 -5.470 1.430  -1.146 OAS  PHX 9  
PHX CAT  CAT  C 0 1 Y N N 14.772 25.093 55.390 -4.610 2.062  -0.296 CAT  PHX 10 
PHX OAU  OAU  O 0 1 N N N 14.133 25.127 54.339 -4.632 3.222  0.060  OAU  PHX 11 
PHX CAE  CAE  C 0 1 Y N N 14.741 23.844 56.346 -3.665 0.986  0.071  CAE  PHX 12 
PHX CAF  CAF  C 0 1 N N N 14.019 22.976 56.495 -2.641 1.183  0.904  CAF  PHX 13 
PHX NAG  NAG  N 0 1 N N N 14.437 21.575 56.356 -1.784 0.217  1.239  NAG  PHX 14 
PHX CAH  CAH  C 0 1 N N N 13.433 20.525 56.497 -0.682 0.428  2.137  CAH  PHX 15 
PHX CAI  CAI  C 0 1 N N N 13.900 19.362 55.595 0.112  -0.833 2.249  CAI  PHX 16 
PHX CAJ  CAJ  C 0 1 N N N 14.848 19.061 54.662 0.294  -1.485 3.406  CAJ  PHX 17 
PHX CAK  CAK  C 0 1 N N N 15.874 18.037 54.807 1.101  -2.719 3.434  CAK  PHX 18 
PHX OAL  OAL  O 0 1 N N N 15.733 17.154 53.859 1.653  -3.246 2.482  OAL  PHX 19 
PHX OAP  OAP  O 0 1 N N N 17.004 18.850 54.642 1.136  -3.186 4.704  OAP  PHX 20 
PHX HAC  HAC  H 0 1 N N N 16.564 28.291 56.169 -4.665 -2.467 -1.792 HAC  PHX 21 
PHX HAB  HAB  H 0 1 N N N 17.832 30.162 57.543 -6.038 -3.880 -3.282 HAB  PHX 22 
PHX HAM  HAM  H 0 1 N N N 18.485 29.830 60.228 -8.004 -2.917 -4.450 HAM  PHX 23 
PHX HAQ  HAQ  H 0 1 N N N 17.944 27.395 61.084 -8.593 -0.529 -4.124 HAQ  PHX 24 
PHX HAR  HAR  H 0 1 N N N 16.692 25.532 59.715 -7.227 0.895  -2.638 HAR  PHX 25 
PHX HAG  HAG  H 0 1 N N N 15.199 21.392 57.008 -1.938 -0.707 0.827  HAG  PHX 26 
PHX HAH1 1HAH H 0 0 N N N 12.396 20.870 56.276 -1.092 0.752  3.098  HAH1 PHX 27 
PHX HAH2 2HAH H 0 0 N N N 13.253 20.222 57.555 -0.065 1.234  1.729  HAH2 PHX 28 
PHX HAI  HAI  H 0 1 N N N 13.253 18.484 55.760 0.564  -1.206 1.333  HAI  PHX 29 
PHX HAJ  HAJ  H 0 1 N N N 14.837 19.639 53.723 -0.141 -1.126 4.332  HAJ  PHX 30 
PHX HAP  HAP  H 0 1 N N N 17.464 18.597 53.850 1.663  -4.010 4.778  HAP  PHX 31 
PHX HC1  HC1  H 0 1 N N N 12.991 23.191 56.747 -2.452 2.149  1.354  HC1  PHX 32 
# 
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 
PHX CAC CAB  DOUB Y N 1  
PHX CAC CAN  SING Y N 2  
PHX CAC HAC  SING N N 3  
PHX CAB CAM  SING Y N 4  
PHX CAB HAB  SING N N 5  
PHX CAM CAQ  DOUB Y N 6  
PHX CAM HAM  SING N N 7  
PHX CAQ CAR  SING Y N 8  
PHX CAQ HAQ  SING N N 9  
PHX CAR CAN  DOUB Y N 10 
PHX CAR HAR  SING N N 11 
PHX CAN CAO  SING N N 12 
PHX CAO NAD  DOUB N N 13 
PHX CAO OAS  SING N N 14 
PHX NAD CAE  SING N N 15 
PHX OAS CAT  SING N N 16 
PHX CAT OAU  DOUB N N 17 
PHX CAT CAE  SING N N 18 
PHX CAE CAF  DOUB N N 19 
PHX CAF NAG  SING N N 20 
PHX NAG CAH  SING N N 21 
PHX NAG HAG  SING N N 22 
PHX CAH CAI  SING N N 23 
PHX CAH HAH1 SING N N 24 
PHX CAH HAH2 SING N N 25 
PHX CAI CAJ  DOUB N E 26 
PHX CAI HAI  SING N N 27 
PHX CAJ CAK  SING N N 28 
PHX CAJ HAJ  SING N N 29 
PHX CAK OAL  DOUB N N 30 
PHX CAK OAP  SING N N 31 
PHX OAP HAP  SING N N 32 
PHX HC1 CAF  SING N N 33 
# 
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 
PHX SMILES           ACDLabs              10.04 O=C1OC(=N\C1=C\NC\C=C\C(=O)O)c2ccccc2                                                                        
PHX InChI            InChI                1.02b InChI=1/C14H12N2O4/c17-12(18)7-4-8-15-9-11-14(19)20-13(16-11)10-5-2-1-3-6-10/h1-7,9,15H,8H2,(H,17,18)/f/h17H 
PHX InChIKey         InChI                1.02b NWPKPRWNDVEPNY-HCKMINDGCL                                                                                    
PHX SMILES_CANONICAL CACTVS               3.341 OC(=O)/C=C/CN\C=C1/N=C(OC1=O)c2ccccc2                                                                        
PHX SMILES           CACTVS               3.341 OC(=O)C=CCNC=C1N=C(OC1=O)c2ccccc2                                                                            
PHX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C2=NC(=CNCC=CC(=O)O)C(=O)O2                                                                        
PHX SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C2=NC(=CNCC=CC(=O)O)C(=O)O2                                                                        
# 
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 
PHX "SYSTEMATIC NAME" ACDLabs              10.04 "(2E)-4-{[(E)-(5-oxo-2-phenyl-1,3-oxazol-4(5H)-ylidene)methyl]amino}but-2-enoic acid" 
PHX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methylamino]but-2-enoic acid"                
# 
