Chemical Components in the PDB

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B2V : Summary

Code

B2V

One-letter code

V

Molecule name

VALINE BORONIC ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 [(1R)-1-amino-2-methylpropyl]boronic acid
OpenEye OEToolkits 1.7.0 [(1R)-1-azanyl-2-methyl-propyl]boronic acid

Formula

C4 H12 B N O2

Formal charge

0

Molecular weight

116.955 Da

SMILES

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

IUPAC InChI

InChI=1S/C4H12BNO2/c1-3(2)4(6)5(7)8/h3-4,7-8H,6H2,1-2H3/t4-/m0/s1

IUPAC InChI key

AIUDHUUVWREDAS-BYPYZUCNSA-N

Is part of

T19
B2V

wwPDB Information

Atom count

20 (8 without Hydrogen)

Polymer type

Amino Acid

Type description

peptide-like

Type code

ATOMP

Is modified

Yes

Standard parent

VAL

Defined at

1999-07-08

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned