Chemical Components in the PDB

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16W : Summary

Code

16W

One-letter code

X

Molecule name

3-[(3-chlorophenoxy)methyl]-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[(3-chlorophenoxy)methyl]-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits 1.7.6 3-[(3-chloranylphenoxy)methyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

Formula

C17 H18 Cl N5 O2

Formal charge

0

Molecular weight

359.81 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc4cccc(OCc1nn(c2ncnc(N)c12)C3CCOCC3)c4
SMILES CACTVS 3.370 Nc1ncnc2n(nc(COc3cccc(Cl)c3)c12)C4CCOCC4
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)Cl)OCc2c3c(ncnc3n(n2)C4CCOCC4)N
Canonical SMILES CACTVS 3.370 Nc1ncnc2n(nc(COc3cccc(Cl)c3)c12)C4CCOCC4
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)Cl)OCc2c3c(ncnc3n(n2)C4CCOCC4)N

IUPAC InChI

InChI=1S/C17H18ClN5O2/c18-11-2-1-3-13(8-11)25-9-14-15-16(19)20-10-21-17(15)23(22-14)12-4-6-24-7-5-12/h1-3,8,10,12H,4-7,9H2,(H2,19,20,21)

IUPAC InChI key

AUMDBEHGJRZSOO-UHFFFAOYSA-N
16W

wwPDB Information

Atom count

43 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-10-24

Last modified at

2012-11-09

Status

Released

Obsoleted

Not Assigned