Chemical Components in the PDB

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JYQ : Summary

Code

JYQ

One-letter code

X

Molecule name

~{S}-[4-(6-aminopurin-9-yl)butyl] ethanethioate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{S}-[4-(6-aminopurin-9-yl)butyl] ethanethioate

Formula

C11 H15 N5 O S

Formal charge

0

Molecular weight

265.335 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)SCCCCn1cnc2c(N)ncnc12
SMILES OpenEye OEToolkits 2.0.7 CC(=O)SCCCCn1cnc2c1ncnc2N
Canonical SMILES CACTVS 3.385 CC(=O)SCCCCn1cnc2c(N)ncnc12
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)SCCCCn1cnc2c1ncnc2N

IUPAC InChI

InChI=1S/C11H15N5OS/c1-8(17)18-5-3-2-4-16-7-15-9-10(12)13-6-14-11(9)16/h6-7H,2-5H2,1H3,(H2,12,13,14)

IUPAC InChI key

MLUWWHOQAYWORL-UHFFFAOYSA-N
JYQ

wwPDB Information

Atom count

33 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-04-11

Last modified at

2020-02-14

Status

Released

Obsoleted

Not Assigned