Chemical Components in the PDB

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8MY : Summary

Code

8MY

One-letter code

X

Molecule name

4-({4-amino-6-[3-(hydroxymethyl)-1H-pyrazol-1-yl]pyrimidin-2-yl}amino)benzonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 4-({4-amino-6-[3-(hydroxymethyl)-1H-pyrazol-1-yl]pyrimidin-2-yl}amino)benzonitrile
OpenEye OEToolkits 2.0.6 4-[[4-azanyl-6-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]benzenecarbonitrile

Formula

C15 H13 N7 O

Formal charge

0

Molecular weight

307.31 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3(nc(Nc1ccc(C#N)cc1)nc(n2ccc(CO)n2)c3)N
SMILES CACTVS 3.385 Nc1cc(nc(Nc2ccc(cc2)C#N)n1)n3ccc(CO)n3
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1C#N)Nc2nc(cc(n2)n3ccc(n3)CO)N
Canonical SMILES CACTVS 3.385 Nc1cc(nc(Nc2ccc(cc2)C#N)n1)n3ccc(CO)n3
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1C#N)Nc2nc(cc(n2)n3ccc(n3)CO)N

IUPAC InChI

InChI=1S/C15H13N7O/c16-8-10-1-3-11(4-2-10)18-15-19-13(17)7-14(20-15)22-6-5-12(9-23)21-22/h1-7,23H,9H2,(H3,17,18,19,20)

IUPAC InChI key

NMBKNACBCUDEER-UHFFFAOYSA-N
8MY

wwPDB Information

Atom count

36 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-02-20

Last modified at

2017-06-02

Status

Released

Obsoleted

Not Assigned