Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

CAB : Summary

Code

CAB

One-letter code

X

Molecule name

4,4-dihydroxy-5-oxo-L-norvaline

Systematic names

ProgramVersionName
ACDLabs 12.01 4,4-dihydroxy-5-oxo-L-norvaline
OpenEye OEToolkits 1.7.0 (2S)-2-azanyl-4,4-dihydroxy-5-oxo-pentanoic acid

Formula

C5 H9 N O5

Formal charge

0

Molecular weight

163.129 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=CC(O)(O)CC(C(=O)O)N
SMILES CACTVS 3.370 N[CH](CC(O)(O)C=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.0 C(C(C(=O)O)N)C(C=O)(O)O
Canonical SMILES CACTVS 3.370 N[C@@H](CC(O)(O)C=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 C([C@@H](C(=O)O)N)C(C=O)(O)O

IUPAC InChI

InChI=1S/C5H9NO5/c6-3(4(8)9)1-5(10,11)2-7/h2-3,10-11H,1,6H2,(H,8,9)/t3-/m0/s1

IUPAC InChI key

NKTBKFGHLWDKLW-VKHMYHEASA-N
CAB

wwPDB Information

Atom count

20 (11 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned