Chemical Components in the PDB

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P2X : Summary

Code

P2X

One-letter code

X

Molecule name

2-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol
OpenEye OEToolkits 1.7.6 2-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol

Formula

C16 H16 N6 O

Formal charge

0

Molecular weight

308.338 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(c2c(nc1)n(nc2c4cc3cc(O)ccc3n4)C(C)C)N
SMILES CACTVS 3.370 CC(C)n1nc(c2[nH]c3ccc(O)cc3c2)c4c(N)ncnc14
SMILES OpenEye OEToolkits 1.7.6 CC(C)n1c2c(c(n1)c3cc4cc(ccc4[nH]3)O)c(ncn2)N
Canonical SMILES CACTVS 3.370 CC(C)n1nc(c2[nH]c3ccc(O)cc3c2)c4c(N)ncnc14
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)n1c2c(c(n1)c3cc4cc(ccc4[nH]3)O)c(ncn2)N

IUPAC InChI

InChI=1S/C16H16N6O/c1-8(2)22-16-13(15(17)18-7-19-16)14(21-22)12-6-9-5-10(23)3-4-11(9)20-12/h3-8,20,23H,1-2H3,(H2,17,18,19)

IUPAC InChI key

MFAQYJIYDMLAIM-UHFFFAOYSA-N
P2X

wwPDB Information

Atom count

39 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-25

Last modified at

2013-05-03

Status

Released

Obsoleted

Not Assigned