Chemical Components in the PDB

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BB7 : Summary

Code

BB7

One-letter code

C

Molecule name

(2Z)-2-amino-4-methoxy-3-sulfanylbut-2-enoic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 (2Z)-2-amino-4-methoxy-3-sulfanylbut-2-enoic acid
OpenEye OEToolkits 1.6.1 (Z)-2-amino-4-methoxy-3-sulfanyl-but-2-enoic acid

Formula

C5 H9 N O3 S

Formal charge

0

Molecular weight

163.195 Da

SMILES

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

IUPAC InChI

InChI=1S/C5H9NO3S/c1-9-2-3(10)4(6)5(7)8/h10H,2,6H2,1H3,(H,7,8)/b4-3-

IUPAC InChI key

JPINPMIDZIQLCC-ARJAWSKDSA-N
BB7

wwPDB Information

Atom count

19 (10 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