Chemical Components in the PDB

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CDH : Summary

Code

CDH

One-letter code

X

Molecule name

D-(L-A-AMINOADIPOYL)-L-CYSTEINYL-D-ISODEHYDROVALINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N~6~-[(1R)-2-{[(1R)-1-carboxy-2-methylprop-2-en-1-yl]amino}-2-oxo-1-(sulfanylmethyl)ethyl]-6-oxolysine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-6-[[(2R)-1-[[(2R)-1-hydroxy-3-methyl-1-oxo-but-3-en-2-yl]amino]-1-oxo-3-sulfanyl-propan-2-yl]amino]-6-oxo-hexanoic acid

Formula

C14 H23 N3 O6 S

Formal charge

0

Molecular weight

361.414 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC(C(=C)\C)C(=O)O)C(NC(=O)CCCC(C(=O)O)N)CS
SMILES CACTVS 3.341 CC(=C)[CH](NC(=O)[CH](CS)NC(=O)CCCC(N)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(=C)C(C(=O)O)NC(=O)C(CS)NC(=O)CCCC(C(=O)O)N
Canonical SMILES CACTVS 3.341 CC(=C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCCC(N)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=C)[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C14H23N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h8-9,11,24H,1,3-6,15H2,2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8?,9?,11-/m1/s1

IUPAC InChI key

BGZJEMYSINIAHS-NWGYLPEXSA-N
CDH

wwPDB Information

Atom count

47 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-03-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned