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 H14 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 2014-09-05 _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 274.272 _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 Corina _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 -5.006 -1.079 -0.003 CAC PHX 1 PHX CAB CAB C 0 1 Y N N 17.582 29.218 58.056 -6.376 -0.914 -0.002 CAB PHX 2 PHX CAM CAM C 0 1 Y N N 18.009 29.055 59.605 -6.923 0.357 -0.000 CAM PHX 3 PHX CAQ CAQ C 0 1 Y N N 17.645 27.658 60.055 -6.101 1.471 0.001 CAQ PHX 4 PHX CAR CAR C 0 1 Y N N 16.883 26.508 59.238 -4.730 1.320 0.001 CAR PHX 5 PHX CAN CAN C 0 1 Y N N 16.417 26.756 57.794 -4.171 0.041 -0.001 CAN PHX 6 PHX CAO CAO C 0 1 N N N 15.719 25.923 57.433 -2.704 -0.128 -0.002 CAO PHX 7 PHX NAD NAD N 0 1 N N N 15.351 24.550 57.631 -1.842 0.850 -0.000 NAD PHX 8 PHX OAS OAS O 0 1 N N N 15.439 26.299 56.060 -2.066 -1.316 0.002 OAS PHX 9 PHX CAT CAT C 0 1 N N N 14.772 25.093 55.390 -0.736 -1.088 0.001 CAT PHX 10 PHX OAU OAU O 0 1 N N N 14.133 25.127 54.339 0.150 -1.923 0.004 OAU PHX 11 PHX CAE CAE C 0 1 N N N 14.741 23.844 56.346 -0.580 0.326 -0.000 CAE PHX 12 PHX CAF CAF C 0 1 N N N 14.019 22.976 56.495 0.608 1.028 0.000 CAF PHX 13 PHX NAG NAG N 0 1 N N N 14.437 21.575 56.356 1.792 0.359 -0.000 NAG PHX 14 PHX CAH CAH C 0 1 N N N 13.327 20.523 56.564 3.054 1.104 0.001 CAH PHX 15 PHX CAI CAI C 0 1 N N N 13.430 19.193 55.842 4.227 0.121 -0.001 CAI PHX 16 PHX CAJ CAJ C 0 1 N N N 14.549 18.821 54.910 5.544 0.899 0.000 CAJ PHX 17 PHX CAK CAK C 0 1 N N N 15.874 18.037 54.807 6.699 -0.069 -0.001 CAK PHX 18 PHX OAL OAL O 0 1 N N N 15.733 17.154 53.859 6.490 -1.259 -0.002 OAL PHX 19 PHX OAP OAP O 0 1 N N N 17.004 18.850 54.642 7.960 0.391 -0.000 OAP PHX 20 PHX HAC HAC H 0 1 N N N 16.569 28.287 56.191 -4.580 -2.071 -0.000 HAC PHX 21 PHX HAB HAB H 0 1 N N N 17.827 30.142 57.554 -7.022 -1.779 -0.003 HAB PHX 22 PHX HAM HAM H 0 1 N N N 18.475 29.814 60.215 -7.995 0.481 -0.000 HAM PHX 23 PHX HAQ HAQ H 0 1 N N N 17.938 27.400 61.062 -6.535 2.460 0.003 HAQ PHX 24 PHX HAR HAR H 0 1 N N N 16.696 25.552 59.705 -4.090 2.190 0.002 HAR PHX 25 PHX HAF HAF H 0 1 N N N 12.991 23.191 56.747 0.598 2.107 0.002 HAF PHX 26 PHX HAG HAG H 0 1 N N N 14.806 21.454 55.435 1.802 -0.611 -0.001 HAG PHX 27 PHX HAH1 HAH1 H 0 0 N N N 13.289 20.303 57.641 3.105 1.732 -0.889 HAH1 PHX 28 PHX HAH2 HAH2 H 0 0 N N N 12.380 20.987 56.251 3.105 1.730 0.891 HAH2 PHX 29 PHX HAI1 HAI1 H 0 0 N N N 13.433 18.426 56.631 4.175 -0.507 0.889 HAI1 PHX 30 PHX HAI2 HAI2 H 0 0 N N N 12.508 19.105 55.249 4.175 -0.505 -0.891 HAI2 PHX 31 PHX HAJ1 HAJ1 H 0 0 N N N 13.979 18.354 54.093 5.596 1.527 -0.889 HAJ1 PHX 32 PHX HAJ2 HAJ2 H 0 0 N N N 14.886 19.820 54.597 5.596 1.525 0.891 HAJ2 PHX 33 PHX HAP HAP H 0 1 N N N 17.464 18.597 53.850 8.668 -0.268 -0.001 HAP PHX 34 # 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 SING Y N 1 PHX CAC CAN DOUB Y N 2 PHX CAB CAM DOUB Y N 3 PHX CAM CAQ SING Y N 4 PHX CAQ CAR DOUB Y N 5 PHX CAR CAN SING Y N 6 PHX CAN CAO SING N N 7 PHX CAO NAD DOUB N N 8 PHX CAO OAS SING N N 9 PHX NAD CAE SING N N 10 PHX OAS CAT SING N N 11 PHX CAT OAU DOUB N N 12 PHX CAT CAE SING N N 13 PHX CAE CAF DOUB N Z 14 PHX CAF NAG SING N N 15 PHX NAG CAH SING N N 16 PHX CAH CAI SING N N 17 PHX CAI CAJ SING N N 18 PHX CAJ CAK SING N N 19 PHX CAK OAL DOUB N N 20 PHX CAK OAP SING N N 21 PHX CAC HAC SING N N 22 PHX CAB HAB SING N N 23 PHX CAM HAM SING N N 24 PHX CAQ HAQ SING N N 25 PHX CAR HAR SING N N 26 PHX CAF HAF SING N N 27 PHX NAG HAG SING N N 28 PHX CAH HAH1 SING N N 29 PHX CAH HAH2 SING N N 30 PHX CAI HAI1 SING N N 31 PHX CAI HAI2 SING N N 32 PHX CAJ HAJ1 SING N N 33 PHX CAJ HAJ2 SING N N 34 PHX OAP HAP SING N N 35 # 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 12.01 "O=C1OC(=N\C1=C\NCCCC(=O)O)c2ccccc2" PHX InChI InChI 1.03 "InChI=1S/C14H14N2O4/c17-12(18)7-4-8-15-9-11-14(19)20-13(16-11)10-5-2-1-3-6-10/h1-3,5-6,9,15H,4,7-8H2,(H,17,18)" PHX InChIKey InChI 1.03 PXGNVFUWTUIRCJ-UHFFFAOYSA-N PHX SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCCN\C=C1/N=C(OC1=O)c2ccccc2" PHX SMILES CACTVS 3.385 "OC(=O)CCCNC=C1N=C(OC1=O)c2ccccc2" PHX SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)C2=NC(=CNCCCC(=O)O)C(=O)O2" PHX SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)C2=NC(=CNCCCC(=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 12.01 "4-{[(E)-(5-oxo-2-phenyl-1,3-oxazol-4(5H)-ylidene)methyl]amino}butanoic acid" PHX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[(5-oxidanylidene-2-phenyl-1,3-oxazol-4-ylidene)methylamino]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 PHX "Create component" 2006-04-09 EBI PHX "Modify aromatic_flag" 2011-06-04 RCSB PHX "Modify descriptor" 2011-06-04 RCSB PHX "Other modification" 2012-08-08 EBI PHX "Modify descriptor" 2014-09-05 RCSB #