Chemical Components in the PDB

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AZ5 : Summary

Code

AZ5

One-letter code

X

Molecule name

5-CHLORO-N2-[(1S)-1-(5-FLUOROPYRIMIDIN-2-YL)ETHYL]-N4-(5-METHYL-1H-PYRAZOL-3-YL)PYRIMIDINE-2,4-DIAMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 5-chloro-N~2~-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-N~4~-(3-methyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
OpenEye OEToolkits 1.6.1 5-chloro-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-N'-(5-methyl-2H-pyrazol-3-yl)pyrimidine-2,4-diamine

Formula

C14 H14 Cl F N8

Formal charge

0

Molecular weight

348.766 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1cnc(nc1)C(Nc3nc(Nc2cc(nn2)C)c(Cl)cn3)C
SMILES CACTVS 3.352 C[CH](Nc1ncc(Cl)c(Nc2[nH]nc(C)c2)n1)c3ncc(F)cn3
SMILES OpenEye OEToolkits 1.6.1 Cc1cc([nH]n1)Nc2c(cnc(n2)NC(C)c3ncc(cn3)F)Cl
Canonical SMILES CACTVS 3.352 C[C@H](Nc1ncc(Cl)c(Nc2[nH]nc(C)c2)n1)c3ncc(F)cn3
Canonical SMILES OpenEye OEToolkits 1.6.1 Cc1cc([nH]n1)Nc2c(cnc(n2)N[C@@H](C)c3ncc(cn3)F)Cl

IUPAC InChI

InChI=1S/C14H14ClFN8/c1-7-3-11(24-23-7)21-13-10(15)6-19-14(22-13)20-8(2)12-17-4-9(16)5-18-12/h3-6,8H,1-2H3,(H3,19,20,21,22,23,24)/t8-/m0/s1

IUPAC InChI key

PDOQBOJDRPLBQU-QMMMGPOBSA-N
AZ5

wwPDB Information

Atom count

38 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-03-26

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned