Chemical Components in the PDB

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AB3 : Summary

Code

AB3

One-letter code

X

Molecule name

3-(4-AMINO-1-TERT-BUTYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)PHENOL

Systematic names

ProgramVersionName
ACDLabs 10.04 3-(4-amino-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)phenol
OpenEye OEToolkits 1.5.0 3-(4-amino-1-tert-butyl-pyrazolo[5,4-d]pyrimidin-3-yl)phenol

Formula

C15 H17 N5 O

Formal charge

0

Molecular weight

283.328 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1c(c2c(nc1)n(nc2c3cccc(O)c3)C(C)(C)C)N
SMILES CACTVS 3.341 CC(C)(C)n1nc(c2cccc(O)c2)c3c(N)ncnc13
SMILES OpenEye OEToolkits 1.5.0 CC(C)(C)n1c2c(c(n1)c3cccc(c3)O)c(ncn2)N
Canonical SMILES CACTVS 3.341 CC(C)(C)n1nc(c2cccc(O)c2)c3c(N)ncnc13
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)(C)n1c2c(c(n1)c3cccc(c3)O)c(ncn2)N

IUPAC InChI

InChI=1S/C15H17N5O/c1-15(2,3)20-14-11(13(16)17-8-18-14)12(19-20)9-5-4-6-10(21)7-9/h4-8,21H,1-3H3,(H2,16,17,18)

IUPAC InChI key

CPLGZXQPPYRNRC-UHFFFAOYSA-N
AB3

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

2004-07-22

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned