Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PP1 : Summary

Code

PP1

One-letter code

X

Molecule name

1-TER-BUTYL-3-P-TOLYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE

Systematic names

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

Formula

C16 H19 N5

Formal charge

0

Molecular weight

281.356 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1c(c2c(nc1)n(nc2c3ccc(cc3)C)C(C)(C)C)N
SMILES CACTVS 3.341 Cc1ccc(cc1)c2nn(c3ncnc(N)c23)C(C)(C)C
SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cc1)c2c3c(ncnc3n(n2)C(C)(C)C)N
Canonical SMILES CACTVS 3.341 Cc1ccc(cc1)c2nn(c3ncnc(N)c23)C(C)(C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cc1)c2c3c(ncnc3n(n2)C(C)(C)C)N

IUPAC InChI

InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19)

IUPAC InChI key

ZVPDNRVYHLRXLX-UHFFFAOYSA-N
PP1

wwPDB Information

Atom count

40 (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