Chemical Components in the PDB

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OCV : Summary

Code

OCV

One-letter code

X

Molecule name

N6-[(1R)-2-{[(1R)-1-CARBOXY-2-METHYLPROPYL]OXY}-1-(MERCAPTOMETHYL)-2-OXOETHYL]-6-OXO-D-LYSINE

Synonyms

L-D-(A-AMINOADIPOYL)-L-CYSTEINE D-A-HYDROXYISOVALERYL ESTER

Systematic names

ProgramVersionName
ACDLabs 10.04 N~6~-[(1R)-2-{[(1R)-1-carboxy-2-methylpropyl]oxy}-2-oxo-1-(sulfanylmethyl)ethyl]-6-oxo-L-lysine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-6-[[(2R)-1-[(2R)-1-hydroxy-3-methyl-1-oxo-butan-2-yl]oxy-1-oxo-3-sulfanyl-propan-2-yl]amino]-6-oxo-hexanoic acid

Formula

C14 H24 N2 O7 S

Formal charge

0

Molecular weight

364.415 Da

SMILES

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

IUPAC InChI

InChI=1S/C14H24N2O7S/c1-7(2)11(13(20)21)23-14(22)9(6-24)16-10(17)5-3-4-8(15)12(18)19/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,17)(H,18,19)(H,20,21)/t8-,9-,11+/m0/s1

IUPAC InChI key

HSEGTKOWKZOZDX-ATZCPNFKSA-N
OCV

wwPDB Information

Atom count

48 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-04-12

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned