Chemical Components in the PDB

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A3B : Summary

Code

A3B

One-letter code

X

Molecule name

D-VINYLGLYCINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-2-ammoniobut-3-enoate
OpenEye OEToolkits 1.5.0 (2R)-2-azaniumylbut-3-enoate

Formula

C4 H7 N O2

Formal charge

0

Molecular weight

101.104 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-]C(=O)C(\C=C)[NH3+]
SMILES CACTVS 3.341 [NH3+][CH](C=C)C([O-])=O
SMILES OpenEye OEToolkits 1.5.0 C=CC(C(=O)[O-])[NH3+]
Canonical SMILES CACTVS 3.341 [NH3+][C@H](C=C)C([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C=C[C@H](C(=O)[O-])[NH3+]

IUPAC InChI

InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2-3H,1,5H2,(H,6,7)/t3-/m1/s1

IUPAC InChI key

RQVLGLPAZTUBKX-GSVOUGTGSA-N
A3B

wwPDB Information

Atom count

14 (7 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-08-29

Last modified at

2020-05-26

Status

Released

Obsoleted

Not Assigned