Chemical Components in the PDB

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KGT : Summary

Code

KGT

One-letter code

X

Molecule name

N-(4-carboxy-4-oxobutanoyl)-L-cysteinylglycine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(4-carboxy-4-oxobutanoyl)-L-cysteinylglycine
OpenEye OEToolkits 1.7.6 5-[[(2R)-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-2,5-bis(oxidanylidene)pentanoic acid

Formula

C10 H14 N2 O7 S

Formal charge

0

Molecular weight

306.292 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCC(=O)O)C(NC(=O)CCC(=O)C(=O)O)CS
SMILES CACTVS 3.370 OC(=O)CNC(=O)[CH](CS)NC(=O)CCC(=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)C(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)CNC(=O)[C@H](CS)NC(=O)CCC(=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)C(=O)O

IUPAC InChI

InChI=1S/C10H14N2O7S/c13-6(10(18)19)1-2-7(14)12-5(4-20)9(17)11-3-8(15)16/h5,20H,1-4H2,(H,11,17)(H,12,14)(H,15,16)(H,18,19)/t5-/m0/s1

IUPAC InChI key

PMIVQUCENWNWHX-YFKPBYRVSA-N
KGT

wwPDB Information

Atom count

34 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-10-18

Last modified at

2013-07-26

Status

Released

Obsoleted

Not Assigned