Chemical Components in the PDB

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B2I : Summary

Code

B2I

One-letter code

I

Molecule name

ISOLEUCINE BORONIC ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 [(1R,2R)-1-amino-2-methylbutyl]boronic acid
OpenEye OEToolkits 1.7.0 [(1R,2R)-1-azanyl-2-methyl-butyl]boronic acid

Formula

C5 H14 B N O2

Formal charge

0

Molecular weight

130.981 Da

SMILES

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

IUPAC InChI

InChI=1S/C5H14BNO2/c1-3-4(2)5(7)6(8)9/h4-5,8-9H,3,7H2,1-2H3/t4-,5+/m1/s1

IUPAC InChI key

LCXREPGPURBYPC-UHNVWZDZSA-N
B2I

wwPDB Information

Atom count

23 (9 without Hydrogen)

Polymer type

Amino Acid

Type description

peptide-like

Type code

ATOMP

Is modified

Yes

Standard parent

ILE

Defined at

1999-07-08

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned