Chemical Components in the PDB

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6V1 : Summary

Code

6V1

One-letter code

C

Molecule name

(2~{R})-2-azanyl-3-[(3~{R})-1-ethyl-2,5-bis(oxidanylidene)pyrrolidin-3-yl]sulfanyl-propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 (2~{R})-2-azanyl-3-[(3~{R})-1-ethyl-2,5-bis(oxidanylidene)pyrrolidin-3-yl]sulfanyl-propanoic acid

Formula

C9 H14 N2 O4 S

Formal charge

0

Molecular weight

246.283 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCN1C(=O)C[CH](SC[CH](N)C(O)=O)C1=O
SMILES OpenEye OEToolkits 2.0.5 CCN1C(=O)CC(C1=O)SCC(C(=O)O)N
Canonical SMILES CACTVS 3.385 CCN1C(=O)C[C@@H](SC[C@H](N)C(O)=O)C1=O
Canonical SMILES OpenEye OEToolkits 2.0.5 CCN1C(=O)C[C@H](C1=O)SC[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C9H14N2O4S/c1-2-11-7(12)3-6(8(11)13)16-4-5(10)9(14)15/h5-6H,2-4,10H2,1H3,(H,14,15)/t5-,6+/m0/s1

IUPAC InChI key

RPPKKMNJEXCQNS-NTSWFWBYSA-N
6V1

wwPDB Information

Atom count

30 (16 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

CYS

Defined at

2016-07-01

Last modified at

2018-11-10

Status

Released

Obsoleted

Not Assigned