Chemical Components in the PDB

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PAU : Summary

Code

PAU

One-letter code

A

Molecule name

PANTOTHENOIC ACID

Synonyms

N-[(2R)-2,4-DIHYDROXY-3,3-DIMETHYLBUTANOYL]-BETA-ALANINE

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanine
OpenEye OEToolkits 1.7.2 3-[[(2R)-3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]amino]propanoic acid

Formula

C9 H17 N O5

Formal charge

0

Molecular weight

219.235 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCCC(=O)O)C(O)C(C)(C)CO
SMILES CACTVS 3.370 CC(C)(CO)[CH](O)C(=O)NCCC(O)=O
SMILES OpenEye OEToolkits 1.7.2 CC(C)(CO)C(C(=O)NCCC(=O)O)O
Canonical SMILES CACTVS 3.370 CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.2 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O

IUPAC InChI

InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1

IUPAC InChI key

GHOKWGTUZJEAQD-ZETCQYMHSA-N
PAU

wwPDB Information

Atom count

32 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

Yes

Standard parent

ALA

Defined at

2004-03-26

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned