Chemical Components in the PDB

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PRD : Summary

Code

PRD

One-letter code

X

Molecule name

N6-(2,5-DIMETHOXY-BENZYL)-N6-METHYL-PYRIDO[2,3-D]PYRIMIDINE-2,4,6-TRIAMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N~6~-(2,5-dimethoxybenzyl)-N~6~-methylpyrido[2,3-d]pyrimidine-2,4,6-triamine
OpenEye OEToolkits 1.5.0 N6-[(2,5-dimethoxyphenyl)methyl]-N6-methyl-pyrido[5,6-e]pyrimidine-2,4,6-triamine

Formula

C17 H20 N6 O2

Formal charge

0

Molecular weight

340.38 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1cc(cc2c1nc(nc2N)N)N(Cc3cc(OC)ccc3OC)C
SMILES CACTVS 3.341 COc1ccc(OC)c(CN(C)c2cnc3nc(N)nc(N)c3c2)c1
SMILES OpenEye OEToolkits 1.5.0 CN(Cc1cc(ccc1OC)OC)c2cc3c(nc(nc3nc2)N)N
Canonical SMILES CACTVS 3.341 COc1ccc(OC)c(CN(C)c2cnc3nc(N)nc(N)c3c2)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 C[N@](Cc1cc(ccc1OC)OC)c2cc3c(nc(nc3nc2)N)N

IUPAC InChI

InChI=1S/C17H20N6O2/c1-23(9-10-6-12(24-2)4-5-14(10)25-3)11-7-13-15(18)21-17(19)22-16(13)20-8-11/h4-8H,9H2,1-3H3,(H4,18,19,20,21,22)

IUPAC InChI key

HZTFNSCZLJLPEO-UHFFFAOYSA-N
PRD

wwPDB Information

Atom count

45 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned