Chemical Components in the PDB

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JU8 : Summary

Code

JU8

One-letter code

X

Molecule name

5-(1-methylindol-3-yl)pyrimidin-4-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-(1-methylindol-3-yl)pyrimidin-4-amine

Formula

C13 H12 N4

Formal charge

0

Molecular weight

224.261 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cn1cc(c2cncnc2N)c3ccccc13
SMILES OpenEye OEToolkits 2.0.7 Cn1cc(c2c1cccc2)c3cncnc3N
Canonical SMILES CACTVS 3.385 Cn1cc(c2cncnc2N)c3ccccc13
Canonical SMILES OpenEye OEToolkits 2.0.7 Cn1cc(c2c1cccc2)c3cncnc3N

IUPAC InChI

InChI=1S/C13H12N4/c1-17-7-11(9-4-2-3-5-12(9)17)10-6-15-8-16-13(10)14/h2-8H,1H3,(H2,14,15,16)

IUPAC InChI key

IQUSYKXSEAUSFE-UHFFFAOYSA-N
JU8

wwPDB Information

Atom count

29 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-28

Last modified at

2020-05-01

Status

Released

Obsoleted

Not Assigned