Chemical Components in the PDB

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PP2 : Summary

Code

PP2

One-letter code

X

Molecule name

1-TERT-BUTYL-3-(4-CHLORO-PHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-amino-1-tert-butyl-3-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-2-ium
OpenEye OEToolkits 1.5.0 1-tert-butyl-3-(4-chlorophenyl)pyrazolo[4,5-e]pyrimidin-2-ium-4-amine

Formula

C15 H17 Cl N5

Formal charge

1

Molecular weight

302.782 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc3ccc(c1[nH+]n(c2ncnc(c12)N)C(C)(C)C)cc3
SMILES CACTVS 3.341 CC(C)(C)n1[nH+]c(c2ccc(Cl)cc2)c3c(N)ncnc13
SMILES OpenEye OEToolkits 1.5.0 CC(C)(C)n1c2c(c([nH+]1)c3ccc(cc3)Cl)c(ncn2)N
Canonical SMILES CACTVS 3.341 CC(C)(C)n1[nH+]c(c2ccc(Cl)cc2)c3c(N)ncnc13
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)(C)n1c2c(c([nH+]1)c3ccc(cc3)Cl)c(ncn2)N

IUPAC InChI

InChI=1S/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19)/p+1

IUPAC InChI key

PBBRWFOVCUAONR-UHFFFAOYSA-O
PP2

wwPDB Information

Atom count

38 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned