Chemical Components in the PDB

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XYJ : Summary

Code

XYJ

One-letter code

X

Molecule name

3-[(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]-N-{[2-(morpholin-4-yl)ethyl]sulfonyl}propanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]-N-{[2-(morpholin-4-yl)ethyl]sulfonyl}propanamide
OpenEye OEToolkits 2.0.7 3-[[1,3-dimethyl-2,6-bis(oxidanylidene)-9~{H}-purin-8-yl]sulfanyl]-~{N}-(2-morpholin-4-ylethylsulfonyl)propanamide

Formula

C16 H24 N6 O6 S2

Formal charge

0

Molecular weight

460.528 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(NS(CCN1CCOCC1)(=O)=O)(CCSc3nc2c(C(N(C(N2C)=O)C)=O)n3)=O
SMILES CACTVS 3.385 CN1C(=O)N(C)c2[nH]c(SCCC(=O)N[S](=O)(=O)CCN3CCOCC3)nc2C1=O
SMILES OpenEye OEToolkits 2.0.7 CN1c2c(nc([nH]2)SCCC(=O)NS(=O)(=O)CCN3CCOCC3)C(=O)N(C1=O)C
Canonical SMILES CACTVS 3.385 CN1C(=O)N(C)c2[nH]c(SCCC(=O)N[S](=O)(=O)CCN3CCOCC3)nc2C1=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1c2c(nc([nH]2)SCCC(=O)NS(=O)(=O)CCN3CCOCC3)C(=O)N(C1=O)C

IUPAC InChI

InChI=1S/C16H24N6O6S2/c1-20-13-12(14(24)21(2)16(20)25)17-15(18-13)29-9-3-11(23)19-30(26,27)10-6-22-4-7-28-8-5-22/h3-10H2,1-2H3,(H,17,18)(H,19,23)

IUPAC InChI key

JUFGUKJIZDHLKW-UHFFFAOYSA-N
XYJ

wwPDB Information

Atom count

54 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-01-20

Last modified at

2021-02-12

Status

Released

Obsoleted

Not Assigned