Chemical Components in the PDB

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D09 : Summary

Code

D09

One-letter code

X

Molecule name

5-[(1E)-2-(2-methoxyphenyl)prop-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[(1E)-2-(2-methoxyphenyl)prop-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine
OpenEye OEToolkits 1.7.0 5-[(E)-2-(2-methoxyphenyl)prop-1-enyl]furo[2,3-d]pyrimidine-2,4-diamine

Formula

C16 H16 N4 O2

Formal charge

0

Molecular weight

296.324 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(c2c(nc1N)occ2\C=C(\c3ccccc3OC)C)N
SMILES CACTVS 3.370 COc1ccccc1C(C)=Cc2coc3nc(N)nc(N)c23
SMILES OpenEye OEToolkits 1.7.0 CC(=Cc1coc2c1c(nc(n2)N)N)c3ccccc3OC
Canonical SMILES CACTVS 3.370 COc1ccccc1\C(C)=C\c2coc3nc(N)nc(N)c23
Canonical SMILES OpenEye OEToolkits 1.7.0 C/C(=C\c1coc2c1c(nc(n2)N)N)/c3ccccc3OC

IUPAC InChI

InChI=1S/C16H16N4O2/c1-9(11-5-3-4-6-12(11)21-2)7-10-8-22-15-13(10)14(17)19-16(18)20-15/h3-8H,1-2H3,(H4,17,18,19,20)/b9-7+

IUPAC InChI key

JXICVPBZQSPDOK-VQHVLOKHSA-N
D09

wwPDB Information

Atom count

38 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-08-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned