Chemical Components in the PDB

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8Y4 : Summary

Code

8Y4

One-letter code

X

Molecule name

2-[(2-amino-9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]-N-phenylacetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[(2-amino-9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]-N-phenylacetamide
OpenEye OEToolkits 2.0.6 2-[(2-azanyl-9-methyl-6-oxidanylidene-1~{H}-purin-8-yl)sulfanyl]-~{N}-phenyl-ethanamide

Formula

C14 H14 N6 O2 S

Formal charge

0

Molecular weight

330.365 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1ccc(cc1)NC(=O)CSc3nc2C(=O)NC(=Nc2n3C)N
SMILES CACTVS 3.385 Cn1c(SCC(=O)Nc2ccccc2)nc3C(=O)NC(=Nc13)N
SMILES OpenEye OEToolkits 2.0.6 Cn1c2c(nc1SCC(=O)Nc3ccccc3)C(=O)NC(=N2)N
Canonical SMILES CACTVS 3.385 Cn1c(SCC(=O)Nc2ccccc2)nc3C(=O)NC(=Nc13)N
Canonical SMILES OpenEye OEToolkits 2.0.6 Cn1c2c(nc1SCC(=O)Nc3ccccc3)C(=O)NC(=N2)N

IUPAC InChI

InChI=1S/C14H14N6O2S/c1-20-11-10(12(22)19-13(15)18-11)17-14(20)23-7-9(21)16-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,16,21)(H3,15,18,19,22)

IUPAC InChI key

ZDOIVRCQPDEDGR-UHFFFAOYSA-N
8Y4

wwPDB Information

Atom count

37 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-03-20

Last modified at

2017-12-01

Status

Released

Obsoleted

Not Assigned