Chemical Components in the PDB

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HCG : Summary

Code

HCG

One-letter code

X

Molecule name

DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-GLYCINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinylglycine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-6-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanyl-propan-2-yl]amino]-6-oxo-hexanoic acid

Formula

C11 H19 N3 O6 S

Formal charge

0

Molecular weight

321.35 Da

SMILES

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

IUPAC InChI

InChI=1S/C11H19N3O6S/c12-6(11(19)20)2-1-3-8(15)14-7(5-21)10(18)13-4-9(16)17/h6-7,21H,1-5,12H2,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1

IUPAC InChI key

XFOOPZIJVVDYHI-BQBZGAKWSA-N
HCG

wwPDB Information

Atom count

40 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-06-01

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned