Chemical Components in the PDB

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3S5 : Summary

Code

3S5

One-letter code

X

Molecule name

Taurocyamine

Synonyms

2-carbamimidamidoethanesulfonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-carbamimidamidoethanesulfonic acid
OpenEye OEToolkits 1.9.2 2-carbamimidamidoethanesulfonic acid

Formula

C3 H9 N3 O3 S

Formal charge

0

Molecular weight

167.187 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(O)CCNC(=[N@H])N
SMILES CACTVS 3.385 NC(=N)NCC[S](O)(=O)=O
SMILES OpenEye OEToolkits 1.9.2 C(CS(=O)(=O)O)NC(=N)N
Canonical SMILES CACTVS 3.385 NC(=N)NCC[S](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 [H]/N=C(/N)\NCCS(=O)(=O)O

IUPAC InChI

InChI=1S/C3H9N3O3S/c4-3(5)6-1-2-10(7,8)9/h1-2H2,(H4,4,5,6)(H,7,8,9)

IUPAC InChI key

JKLRIMRKZBSSED-UHFFFAOYSA-N
3S5

wwPDB Information

Atom count

19 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-10-16

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned