Chemical Components in the PDB

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DLN : Summary

Code

DLN

One-letter code

X

Molecule name

3-{[4-amino-1-(1-methylethyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl}phenol

Systematic names

ProgramVersionName
ACDLabs 10.04 3-{[4-amino-1-(1-methylethyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl}phenol
OpenEye OEToolkits 1.6.1 3-[2-(4-amino-1-propan-2-yl-pyrazolo[4,5-e]pyrimidin-3-yl)ethynyl]phenol

Formula

C16 H15 N5 O

Formal charge

0

Molecular weight

293.323 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1c(c3c(nc1)n(nc3C#Cc2cccc(O)c2)C(C)C)N
SMILES CACTVS 3.352 CC(C)n1nc(C#Cc2cccc(O)c2)c3c(N)ncnc13
SMILES OpenEye OEToolkits 1.6.1 CC(C)n1c2c(c(n1)C#Cc3cccc(c3)O)c(ncn2)N
Canonical SMILES CACTVS 3.352 CC(C)n1nc(C#Cc2cccc(O)c2)c3c(N)ncnc13
Canonical SMILES OpenEye OEToolkits 1.6.1 CC(C)n1c2c(c(n1)C#Cc3cccc(c3)O)c(ncn2)N

IUPAC InChI

InChI=1S/C16H15N5O/c1-10(2)21-16-14(15(17)18-9-19-16)13(20-21)7-6-11-4-3-5-12(22)8-11/h3-5,8-10,22H,1-2H3,(H2,17,18,19)

IUPAC InChI key

HFGDXJQGICLTIE-UHFFFAOYSA-N
DLN

wwPDB Information

Atom count

37 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-11-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned