Chemical Components in the PDB

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V68 : Summary

Code

V68

One-letter code

X

Molecule name

1-[(1-methylpiperidin-4-yl)methyl]-3-[6-(2-methylpropoxy)naphthalen-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[(1-methylpiperidin-4-yl)methyl]-3-[6-(2-methylpropoxy)naphthalen-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits 1.7.6 1-[(1-methylpiperidin-4-yl)methyl]-3-[6-(2-methylpropoxy)naphthalen-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine

Formula

C26 H32 N6 O

Formal charge

0

Molecular weight

444.572 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(c2c(nc1)n(nc2c4cc3ccc(OCC(C)C)cc3cc4)CC5CCN(C)CC5)N
SMILES CACTVS 3.385 CC(C)COc1ccc2cc(ccc2c1)c3nn(CC4CCN(C)CC4)c5ncnc(N)c35
SMILES OpenEye OEToolkits 1.7.6 CC(C)COc1ccc2cc(ccc2c1)c3c4c(ncnc4n(n3)CC5CCN(CC5)C)N
Canonical SMILES CACTVS 3.385 CC(C)COc1ccc2cc(ccc2c1)c3nn(CC4CCN(C)CC4)c5ncnc(N)c35
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)COc1ccc2cc(ccc2c1)c3c4c(ncnc4n(n3)CC5CCN(CC5)C)N

IUPAC InChI

InChI=1S/C26H32N6O/c1-17(2)15-33-22-7-6-19-12-21(5-4-20(19)13-22)24-23-25(27)28-16-29-26(23)32(30-24)14-18-8-10-31(3)11-9-18/h4-7,12-13,16-18H,8-11,14-15H2,1-3H3,(H2,27,28,29)

IUPAC InChI key

GOKRPYKIPRDTFC-UHFFFAOYSA-N
V68

wwPDB Information

Atom count

65 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-04

Last modified at

2014-03-18

Status

Released

Obsoleted

Not Assigned