Chemical Components in the PDB

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W4S : Summary

Code

W4S

One-letter code

X

Molecule name

7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
OpenEye OEToolkits 2.0.7 7-methylpyrrolo[2,3-d]pyrimidin-4-amine

Formula

C7 H8 N4

Formal charge

0

Molecular weight

148.165 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cn2ccc1c(ncnc12)N
SMILES CACTVS 3.385 Cn1ccc2c(N)ncnc12
SMILES OpenEye OEToolkits 2.0.7 Cn1ccc2c1ncnc2N
Canonical SMILES CACTVS 3.385 Cn1ccc2c(N)ncnc12
Canonical SMILES OpenEye OEToolkits 2.0.7 Cn1ccc2c1ncnc2N

IUPAC InChI

InChI=1S/C7H8N4/c1-11-3-2-5-6(8)9-4-10-7(5)11/h2-4H,1H3,(H2,8,9,10)

IUPAC InChI key

KSOREMDAQHJJKY-UHFFFAOYSA-N
W4S

wwPDB Information

Atom count

19 (11 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