Chemical Components in the PDB

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GEM : Summary

Code

GEM

One-letter code

X

Molecule name

(2-GUANIDINOETHYLMERCAPTO)SUCCINIC ACID

Synonyms

2-GUANIDINOETHYLTHIO)SUCCINIC ACID
GUANIDINOETHYL MERCAPTOSUCCINIC ACID
GEMSA

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-2-[(2-carbamimidamidoethyl)sulfanyl]butanedioic acid
OpenEye OEToolkits 1.5.0 (2S)-2-(2-carbamimidamidoethylsulfanyl)butanedioic acid

Formula

C7 H13 N3 O4 S

Formal charge

0

Molecular weight

235.261 Da

SMILES

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

IUPAC InChI

InChI=1S/C7H13N3O4S/c8-7(9)10-1-2-15-4(6(13)14)3-5(11)12/h4H,1-3H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m0/s1

IUPAC InChI key

VKVCLXDFOQQABP-BYPYZUCNSA-N
GEM

wwPDB Information

Atom count

28 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-02-12

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned