Chemical Components in the PDB

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BUB : Summary

Code

BUB

One-letter code

X

Molecule name

1-BUTANE BORONIC ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 butylboronic acid
OpenEye OEToolkits 1.7.6 butylboronic acid

Formula

C4 H11 B O2

Formal charge

0

Molecular weight

101.94 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OB(O)CCCC
SMILES CACTVS 3.385 CCCCB(O)O
SMILES OpenEye OEToolkits 1.7.6 B(CCCC)(O)O
Canonical SMILES CACTVS 3.385 CCCCB(O)O
Canonical SMILES OpenEye OEToolkits 1.7.6 B(CCCC)(O)O

IUPAC InChI

InChI=1S/C4H11BO2/c1-2-3-4-5(6)7/h6-7H,2-4H2,1H3

IUPAC InChI key

QPKFVRWIISEVCW-UHFFFAOYSA-N
BUB

wwPDB Information

Atom count

18 (7 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2014-10-16

Status

Released

Obsoleted

Not Assigned