Chemical Components in the PDB

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BU1 : Summary

Code

BU1

One-letter code

X

Molecule name

1,4-BUTANEDIOL

Systematic names

ProgramVersionName
ACDLabs 10.04 butane-1,4-diol
OpenEye OEToolkits 1.5.0 butane-1,4-diol

Formula

C4 H10 O2

Formal charge

0

Molecular weight

90.121 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OCCCCO
SMILES CACTVS 3.341 OCCCCO
SMILES OpenEye OEToolkits 1.5.0 C(CCO)CO
Canonical SMILES CACTVS 3.341 OCCCCO
Canonical SMILES OpenEye OEToolkits 1.5.0 C(CCO)CO

IUPAC InChI

InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2

IUPAC InChI key

WERYXYBDKMZEQL-UHFFFAOYSA-N
BU1

wwPDB Information

Atom count

16 (6 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

2011-06-04

Status

Released

Obsoleted

Not Assigned