Chemical Components in the PDB

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7PY : Summary

Code

7PY

One-letter code

X

Molecule name

7-PYRIDIN-2-YL-N-(3,4,5-TRIMETHOXYPHENYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-2-AMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 7-pyridin-2-yl-N-(3,4,5-trimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
OpenEye OEToolkits 1.5.0 7-pyridin-2-yl-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine

Formula

C20 H19 N5 O3

Formal charge

0

Molecular weight

377.397 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1cc3c(nc1Nc2cc(OC)c(OC)c(OC)c2)n(cc3)c4ncccc4
SMILES CACTVS 3.341 COc1cc(Nc2ncc3ccn(c4ccccn4)c3n2)cc(OC)c1OC
SMILES OpenEye OEToolkits 1.5.0 COc1cc(cc(c1OC)OC)Nc2ncc3ccn(c3n2)c4ccccn4
Canonical SMILES CACTVS 3.341 COc1cc(Nc2ncc3ccn(c4ccccn4)c3n2)cc(OC)c1OC
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1cc(cc(c1OC)OC)Nc2ncc3ccn(c3n2)c4ccccn4

IUPAC InChI

InChI=1S/C20H19N5O3/c1-26-15-10-14(11-16(27-2)18(15)28-3)23-20-22-12-13-7-9-25(19(13)24-20)17-6-4-5-8-21-17/h4-12H,1-3H3,(H,22,23,24)

IUPAC InChI key

YENZSPIOXMNEFF-UHFFFAOYSA-N
7PY

wwPDB Information

Atom count

47 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-11-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned