Chemical Components in the PDB

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IT2 : Summary

Code

IT2

One-letter code

X

Molecule name

morpholine-4-carbodithioic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 morpholine-4-carbodithioic acid
OpenEye OEToolkits 1.7.0 morpholine-4-carbodithioic acid

Formula

C5 H9 N O S2

Formal charge

0

Molecular weight

163.261 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 S=C(S)N1CCOCC1
SMILES CACTVS 3.370 SC(=S)N1CCOCC1
SMILES OpenEye OEToolkits 1.7.0 C1COCCN1C(=S)S
Canonical SMILES CACTVS 3.370 SC(=S)N1CCOCC1
Canonical SMILES OpenEye OEToolkits 1.7.0 C1COCCN1C(=S)S

IUPAC InChI

InChI=1S/C5H9NOS2/c8-5(9)6-1-3-7-4-2-6/h1-4H2,(H,8,9)

IUPAC InChI key

NRMQMTQTYONMFY-UHFFFAOYSA-N
IT2

wwPDB Information

Atom count

18 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-10-11

Last modified at

2011-10-14

Status

Released

Obsoleted

Not Assigned