Chemical Components in the PDB

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BME : Summary

Code

BME

One-letter code

X

Molecule name

BETA-MERCAPTOETHANOL

Systematic names

ProgramVersionName
ACDLabs 10.04 2-sulfanylethanol
OpenEye OEToolkits 1.5.0 2-sulfanylethanol

Formula

C2 H6 O S

Formal charge

0

Molecular weight

78.133 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OCCS
SMILES CACTVS 3.341 OCCS
SMILES OpenEye OEToolkits 1.5.0 C(CS)O
Canonical SMILES CACTVS 3.341 OCCS
Canonical SMILES OpenEye OEToolkits 1.5.0 C(CS)O

IUPAC InChI

InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2

IUPAC InChI key

DGVVWUTYPXICAM-UHFFFAOYSA-N
BME

wwPDB Information

Atom count

10 (4 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