Chemical Components in the PDB

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W5S : Summary

Code

W5S

One-letter code

X

Molecule name

7-[(furan-2-yl)methyl]-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 7-[(furan-2-yl)methyl]-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
OpenEye OEToolkits 2.0.7 7-(furan-2-ylmethyl)-5,6-dimethyl-pyrrolo[2,3-d]pyrimidin-4-amine

Formula

C13 H14 N4 O

Formal charge

0

Molecular weight

242.276 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1(c2c(c(c1C)C)c(ncn2)N)Cc3ccco3
SMILES CACTVS 3.385 Cc1n(Cc2occc2)c3ncnc(N)c3c1C
SMILES OpenEye OEToolkits 2.0.7 Cc1c(n(c2c1c(ncn2)N)Cc3ccco3)C
Canonical SMILES CACTVS 3.385 Cc1n(Cc2occc2)c3ncnc(N)c3c1C
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(n(c2c1c(ncn2)N)Cc3ccco3)C

IUPAC InChI

InChI=1S/C13H14N4O/c1-8-9(2)17(6-10-4-3-5-18-10)13-11(8)12(14)15-7-16-13/h3-5,7H,6H2,1-2H3,(H2,14,15,16)

IUPAC InChI key

JOCMWXDUQHVTDD-UHFFFAOYSA-N
W5S

wwPDB Information

Atom count

32 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-09-29

Last modified at

2020-12-11

Status

Released

Obsoleted

Not Assigned