Chemical Components in the PDB

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D2E : Summary

Code

D2E

One-letter code

X

Molecule name

5-[(E)-2-cyclopropyl-2-(2-methoxyphenyl)ethenyl]furo[2,3-d]pyrimidine-2,4-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[(E)-2-cyclopropyl-2-(2-methoxyphenyl)ethenyl]furo[2,3-d]pyrimidine-2,4-diamine
OpenEye OEToolkits 1.7.0 5-[(E)-2-cyclopropyl-2-(2-methoxyphenyl)ethenyl]furo[2,3-d]pyrimidine-2,4-diamine

Formula

C18 H18 N4 O2

Formal charge

0

Molecular weight

322.361 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(c2c(nc1N)occ2\C=C(\c3ccccc3OC)C4CC4)N
SMILES CACTVS 3.370 COc1ccccc1C(=Cc2coc3nc(N)nc(N)c23)C4CC4
SMILES OpenEye OEToolkits 1.7.0 COc1ccccc1C(=Cc2coc3c2c(nc(n3)N)N)C4CC4
Canonical SMILES CACTVS 3.370 COc1ccccc1/C(=C/c2coc3nc(N)nc(N)c23)C4CC4
Canonical SMILES OpenEye OEToolkits 1.7.0 COc1ccccc1/C(=C/c2coc3c2c(nc(n3)N)N)/C4CC4

IUPAC InChI

InChI=1S/C18H18N4O2/c1-23-14-5-3-2-4-12(14)13(10-6-7-10)8-11-9-24-17-15(11)16(19)21-18(20)22-17/h2-5,8-10H,6-7H2,1H3,(H4,19,20,21,22)/b13-8+

IUPAC InChI key

PUOLMVSSUQSKAQ-MDWZMJQESA-N
D2E

wwPDB Information

Atom count

42 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-07-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned