Chemical Components in the PDB

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SCV : Summary

Code

SCV

One-letter code

X

Molecule name

N6-[(1S)-2-{[(1R)-1-CARBOXY-2-METHYLPROPYL]OXY}-1-(MERCAPTOCARBONYL)-2-OXOETHYL]-6-OXO-L-LYSINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N~6~-[(1R)-2-{[(1R)-1-carboxy-2-methylpropyl]oxy}-2-oxo-1-(sulfanylcarbonyl)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-1,3-dioxo-3-sulfanyl-propan-2-yl]amino]-6-oxo-hexanoic acid

Formula

C14 H22 N2 O8 S

Formal charge

0

Molecular weight

378.398 Da

SMILES

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

IUPAC InChI

InChI=1S/C14H22N2O8S/c1-6(2)10(12(20)21)24-13(22)9(14(23)25)16-8(17)5-3-4-7(15)11(18)19/h6-7,9-10H,3-5,15H2,1-2H3,(H,16,17)(H,18,19)(H,20,21)(H,23,25)/t7-,9+,10+/m0/s1

IUPAC InChI key

INECXHJFYVKZHW-FXBDTBDDSA-N
SCV

wwPDB Information

Atom count

47 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-04-20

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned