Chemical Components in the PDB

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D2B : Summary

Code

D2B

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C18 H20 N4 O2

Formal charge

0

Molecular weight

324.377 Da

SMILES

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

IUPAC InChI

InChI=1S/C18H20N4O2/c1-10(2)13(12-6-4-5-7-14(12)23-3)8-11-9-24-17-15(11)16(19)21-18(20)22-17/h4-10H,1-3H3,(H4,19,20,21,22)/b13-8-

IUPAC InChI key

ZBHMLBFDTQKTKI-JYRVWZFOSA-N
D2B

wwPDB Information

Atom count

44 (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