Chemical Components in the PDB

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PHX : Summary

Code

PHX

One-letter code

X

Molecule name

4-{[(Z)-(5-OXO-2-PHENYL-1,3-OXAZOL-4(5H)-YLIDENE)METHYL]AMINO}BUTANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{[(E)-(5-oxo-2-phenyl-1,3-oxazol-4(5H)-ylidene)methyl]amino}butanoic acid
OpenEye OEToolkits 1.9.2 4-[(5-oxidanylidene-2-phenyl-1,3-oxazol-4-ylidene)methylamino]butanoic acid

Formula

C14 H14 N2 O4

Formal charge

0

Molecular weight

274.272 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1OC(=N\C1=C\NCCCC(=O)O)c2ccccc2
SMILES CACTVS 3.385 OC(=O)CCCNC=C1N=C(OC1=O)c2ccccc2
SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)C2=NC(=CNCCCC(=O)O)C(=O)O2
Canonical SMILES CACTVS 3.385 OC(=O)CCCN\C=C1/N=C(OC1=O)c2ccccc2
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)C2=NC(=CNCCCC(=O)O)C(=O)O2

IUPAC InChI

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)

IUPAC InChI key

PXGNVFUWTUIRCJ-UHFFFAOYSA-N
PHX

wwPDB Information

Atom count

34 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-04-09

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned