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
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

2023-11-03

Status

Released

Obsoleted

Not Assigned