Chemical Components in the PDB

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M0M : Summary

Code

M0M

One-letter code

X

Molecule name

(8S)-1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]sulfanyl}-6-sulfanylidene-1,3,6,7,8,9-hexahydro-2H-purin-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (8S)-1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]sulfanyl}-6-sulfanylidene-1,3,6,7,8,9-hexahydro-2H-purin-2-one
OpenEye OEToolkits 2.0.7 (8~{S})-1,3-dimethyl-8-(2-morpholin-4-ylethylsulfanyl)-6-sulfanylidene-8,9-dihydro-7~{H}-purin-2-one

Formula

C13 H21 N5 O2 S2

Formal charge

0

Molecular weight

343.468 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1COCCN1CCSC3NC2=C(C(N(C(=O)N2C)C)=S)N3
SMILES CACTVS 3.385 CN1C(=O)N(C)C2=C(N[CH](N2)SCCN3CCOCC3)C1=S
SMILES OpenEye OEToolkits 2.0.7 CN1C2=C(C(=S)N(C1=O)C)NC(N2)SCCN3CCOCC3
Canonical SMILES CACTVS 3.385 CN1C(=O)N(C)C2=C(N[C@@H](N2)SCCN3CCOCC3)C1=S
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1C2=C(C(=S)N(C1=O)C)N[C@@H](N2)SCCN3CCOCC3

IUPAC InChI

InChI=1S/C13H21N5O2S2/c1-16-10-9(11(21)17(2)13(16)19)14-12(15-10)22-8-5-18-3-6-20-7-4-18/h12,14-15H,3-8H2,1-2H3/t12-/m0/s1

IUPAC InChI key

IDPRQIKRJXLJTP-LBPRGKRZSA-N
M0M

wwPDB Information

Atom count

43 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-18

Last modified at

2019-12-20

Status

Released

Obsoleted

Not Assigned