Chemical Components in the PDB

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31E : Summary

Code

31E

One-letter code

X

Molecule name

(Z)-[(furan-2-ylmethyl)imino]methanethiol

Systematic names

ProgramVersionName
ACDLabs 12.01 (Z)-[(furan-2-ylmethyl)imino]methanethiol
OpenEye OEToolkits 1.9.2 (1Z)-N-(furan-2-ylmethyl)methanimidothioic acid

Formula

C6 H7 N O S

Formal charge

0

Molecular weight

141.191 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 S\C=N/Cc1occc1
SMILES CACTVS 3.385 SC=NCc1occc1
SMILES OpenEye OEToolkits 1.9.2 c1cc(oc1)CN=CS
Canonical SMILES CACTVS 3.385 SC=NCc1occc1
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(oc1)C/N=C\S

IUPAC InChI

InChI=1S/C6H7NOS/c9-5-7-4-6-2-1-3-8-6/h1-3,5H,4H2,(H,7,9)

IUPAC InChI key

BDAKRWHGDWIWEU-UHFFFAOYSA-N
31E

wwPDB Information

Atom count

16 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-05-16

Last modified at

2016-04-29

Status

Released

Obsoleted

Not Assigned