Chemical Components in the PDB

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T74 : Summary

Code

T74

One-letter code

X

Molecule name

N~3~-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-N~6~-(4-piperazin-1-ylphenyl)-1H-pyrazolo[3,4-d]pyrimidine-3,6-diamine

Systematic names

ProgramVersionName
ACDLabs 10.04 N~3~-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-N~6~-(4-piperazin-1-ylphenyl)-1H-pyrazolo[3,4-d]pyrimidine-3,6-diamine
OpenEye OEToolkits 1.5.0 N-(2,6-dimethylphenyl)-1-(3-methoxy-3-methyl-butyl)-N'-(4-piperazin-1-ylphenyl)pyrazolo[5,4-d]pyrimidine-3,6-diamine

Formula

C29 H38 N8 O

Formal charge

0

Molecular weight

514.665 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O(C)C(C)(C)CCn5nc(Nc1c(cccc1C)C)c2c5nc(nc2)Nc3ccc(cc3)N4CCNCC4
SMILES CACTVS 3.341 COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c3cnc(Nc4ccc(cc4)N5CCNCC5)nc13
SMILES OpenEye OEToolkits 1.5.0 Cc1cccc(c1Nc2c3cnc(nc3n(n2)CCC(C)(C)OC)Nc4ccc(cc4)N5CCNCC5)C
Canonical SMILES CACTVS 3.341 COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c3cnc(Nc4ccc(cc4)N5CCNCC5)nc13
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1cccc(c1Nc2c3cnc(nc3n(n2)CCC(C)(C)OC)Nc4ccc(cc4)N5CCNCC5)C

IUPAC InChI

InChI=1S/C29H38N8O/c1-20-7-6-8-21(2)25(20)33-26-24-19-31-28(34-27(24)37(35-26)16-13-29(3,4)38-5)32-22-9-11-23(12-10-22)36-17-14-30-15-18-36/h6-12,19,30H,13-18H2,1-5H3,(H,33,35)(H,31,32,34)

IUPAC InChI key

RDCUCMDUDZPOOV-UHFFFAOYSA-N
T74

wwPDB Information

Atom count

76 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-10-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned