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32A : Summary

Code

32A

One-letter code

X

Molecule name

2-[(5-hex-1-yn-1-ylfuran-2-yl)carbonyl]-N-methylhydrazinecarbothioamide

Systematic names

ProgramVersionName
ACDLabs 10.04 2-[(5-hex-1-yn-1-ylfuran-2-yl)carbonyl]-N-methylhydrazinecarbothioamide
OpenEye OEToolkits 1.5.0 1-[(5-hex-1-ynylfuran-2-yl)carbonylamino]-3-methyl-thiourea

Formula

C13 H17 N3 O2 S

Formal charge

0

Molecular weight

279.358 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c1oc(C#CCCCC)cc1)NNC(=S)NC
SMILES CACTVS 3.341 CCCCC#Cc1oc(cc1)C(=O)NNC(=S)NC
SMILES OpenEye OEToolkits 1.5.0 CCCCC#Cc1ccc(o1)C(=O)NNC(=S)NC
Canonical SMILES CACTVS 3.341 CCCCC#Cc1oc(cc1)C(=O)NNC(=S)NC
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCC#Cc1ccc(o1)C(=O)NNC(=S)NC

IUPAC InChI

InChI=1S/C13H17N3O2S/c1-3-4-5-6-7-10-8-9-11(18-10)12(17)15-16-13(19)14-2/h8-9H,3-5H2,1-2H3,(H,15,17)(H2,14,16,19)

IUPAC InChI key

CUKZXTKQBXLMDO-UHFFFAOYSA-N
32A

wwPDB Information

Atom count

36 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-03-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned