Chemical Components in the PDB

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BIB : Summary

Code

BIB

One-letter code

X

Molecule name

BETA-AMINO ISOBUTYRATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-3-amino-2-methylpropanoate
OpenEye OEToolkits 1.5.0 (2S)-3-amino-2-methyl-propanoate

Formula

C4 H8 N O2

Formal charge

-1

Molecular weight

102.112 Da

SMILES

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

IUPAC InChI

InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/t3-/m0/s1

IUPAC InChI key

QCHPKSFMDHPSNR-VKHMYHEASA-M
BIB

wwPDB Information

Atom count

15 (7 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-10-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned