Chemical Components in the PDB

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PAZ : Summary

Code

PAZ

One-letter code

X

Molecule name

N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanine

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanine
OpenEye OEToolkits 1.5.0 3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxy-butanoyl]amino]propanoic acid

Formula

C9 H18 N O8 P

Formal charge

0

Molecular weight

299.215 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(OCC(C(O)C(=O)NCCC(=O)O)(C)C)(O)O
SMILES CACTVS 3.341 CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)O)O
Canonical SMILES CACTVS 3.341 CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)O)O

IUPAC InChI

InChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/t7-/m0/s1

IUPAC InChI key

XHFVGHPGDLDEQO-ZETCQYMHSA-N
PAZ

wwPDB Information

Atom count

37 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-12-05

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned