Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

0VS : Summary

Code

0VS

One-letter code

X

Molecule name

L-gamma-glutamyl-S-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-L-cysteinylglycine

Systematic names

ProgramVersionName
ACDLabs 12.01 L-gamma-glutamyl-S-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-L-cysteinylglycine
OpenEye OEToolkits 1.7.6 (2S)-2-azanyl-5-[[(2R)-1-(2-hydroxy-2-oxoethylamino)-3-[3-methyl-1,4-bis(oxidanylidene)naphthalen-2-yl]sulfanyl-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid

Formula

C21 H23 N3 O8 S

Formal charge

0

Molecular weight

477.488 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSC2=C(C(=O)c1c(cccc1)C2=O)C
SMILES CACTVS 3.370 CC1=C(SC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O)C(=O)c2ccccc2C1=O
SMILES OpenEye OEToolkits 1.7.6 CC1=C(C(=O)c2ccccc2C1=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Canonical SMILES CACTVS 3.370 CC1=C(SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)c2ccccc2C1=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1=C(C(=O)c2ccccc2C1=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C21H23N3O8S/c1-10-17(28)11-4-2-3-5-12(11)18(29)19(10)33-9-14(20(30)23-8-16(26)27)24-15(25)7-6-13(22)21(31)32/h2-5,13-14H,6-9,22H2,1H3,(H,23,30)(H,24,25)(H,26,27)(H,31,32)/t13-,14-/m0/s1

IUPAC InChI key

BWKXZXMVXPXYDF-KBPBESRZSA-N
0VS

wwPDB Information

Atom count

56 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-13

Last modified at

2012-09-07

Status

Released

Obsoleted

Not Assigned