Chemical Components in the PDB

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VG9 : Summary

Code

VG9

One-letter code

X

Molecule name

6-{[(2,5-DIETHOXYPHENYL)AMINO]METHYL}-5-METHYLPYRIDO[2,3-D]PYRIMIDINE-2,4-DIAMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 6-{[(2,5-diethoxyphenyl)amino]methyl}-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine
OpenEye OEToolkits 1.5.0 6-[[(2,5-diethoxyphenyl)amino]methyl]-5-methyl-pyrido[3,2-e]pyrimidine-2,4-diamine

Formula

C19 H24 N6 O2

Formal charge

0

Molecular weight

368.433 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1cc(c(c2c1nc(nc2N)N)C)CNc3cc(OCC)ccc3OCC
SMILES CACTVS 3.341 CCOc1ccc(OCC)c(NCc2cnc3nc(N)nc(N)c3c2C)c1
SMILES OpenEye OEToolkits 1.5.0 CCOc1ccc(c(c1)NCc2cnc3c(c2C)c(nc(n3)N)N)OCC
Canonical SMILES CACTVS 3.341 CCOc1ccc(OCC)c(NCc2cnc3nc(N)nc(N)c3c2C)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 CCOc1ccc(c(c1)NCc2cnc3c(c2C)c(nc(n3)N)N)OCC

IUPAC InChI

InChI=1S/C19H24N6O2/c1-4-26-13-6-7-15(27-5-2)14(8-13)22-9-12-10-23-18-16(11(12)3)17(20)24-19(21)25-18/h6-8,10,22H,4-5,9H2,1-3H3,(H4,20,21,23,24,25)

IUPAC InChI key

KKMWDWUZXFYKLD-UHFFFAOYSA-N
VG9

wwPDB Information

Atom count

51 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2008-11-11

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned