Chemical Components in the PDB

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B2A : Summary

Code

B2A

One-letter code

A

Molecule name

ALANINE BORONIC ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 [(1R)-1-aminoethyl]boronic acid
OpenEye OEToolkits 1.7.0 [(1R)-1-azanylethyl]boronic acid

Formula

C2 H8 B N O2

Formal charge

0

Molecular weight

88.901 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OB(O)C(N)C
SMILES CACTVS 3.370 C[CH](N)B(O)O
SMILES OpenEye OEToolkits 1.7.0 B(C(C)N)(O)O
Canonical SMILES CACTVS 3.370 C[C@H](N)B(O)O
Canonical SMILES OpenEye OEToolkits 1.7.0 B([C@H](C)N)(O)O

IUPAC InChI

InChI=1S/C2H8BNO2/c1-2(4)3(5)6/h2,5-6H,4H2,1H3/t2-/m0/s1

IUPAC InChI key

MEJXSZPJYPOEIL-REOHCLBHSA-N
B2A

wwPDB Information

Atom count

14 (6 without Hydrogen)

Polymer type

Amino Acid

Type description

peptide-like

Type code

ATOMP

Is modified

Yes

Standard parent

ALA

Defined at

1999-07-08

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned