Chemical Components in the PDB

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BB9 : Summary

Code

BB9

One-letter code

C

Molecule name

(2Z)-2-amino-3-sulfanylprop-2-enoic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 (2Z)-2-amino-3-sulfanylprop-2-enoic acid
OpenEye OEToolkits 1.6.1 (Z)-2-amino-3-sulfanyl-prop-2-enoic acid

Formula

C3 H5 N O2 S

Formal charge

0

Molecular weight

119.142 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)/C(N)=C/S
SMILES CACTVS 3.352 NC(=CS)C(O)=O
SMILES OpenEye OEToolkits 1.6.1 C(=C(C(=O)O)N)S
Canonical SMILES CACTVS 3.352 N\C(=C/S)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.6.1 C(=C(\C(=O)O)/N)/S

IUPAC InChI

InChI=1S/C3H5NO2S/c4-2(1-7)3(5)6/h1,7H,4H2,(H,5,6)/b2-1-

IUPAC InChI key

SJJZZRKMMDXVIJ-UPHRSURJSA-N

Is part of

55Q
BB9

wwPDB Information

Atom count

12 (7 without Hydrogen)

Polymer type

Amino Acid

Type description

PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

CYS

Defined at

2009-01-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned