Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

COQ : Summary

Code

COQ

One-letter code

X

Molecule name

2,4-DIAMINO-6-[N-(3',5'-DIMETHOXYBENZYL)-N-METHYLAMINO]PYRIDO[2,3-D]PYRIMIDINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N~6~-(3,5-dimethoxybenzyl)-N~6~-methylpyrido[2,3-d]pyrimidine-2,4,6-triamine
OpenEye OEToolkits 1.5.0 N6-[(3,5-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)cc(OC)c3)C
SMILES CACTVS 3.341 COc1cc(CN(C)c2cnc3nc(N)nc(N)c3c2)cc(OC)c1
SMILES OpenEye OEToolkits 1.5.0 CN(Cc1cc(cc(c1)OC)OC)c2cc3c(nc(nc3nc2)N)N
Canonical SMILES CACTVS 3.341 COc1cc(CN(C)c2cnc3nc(N)nc(N)c3c2)cc(OC)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 CN(Cc1cc(cc(c1)OC)OC)c2cc3c(nc(nc3nc2)N)N

IUPAC InChI

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

IUPAC InChI key

XWCCXDBXMCTZPW-UHFFFAOYSA-N
COQ

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

2002-07-25

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned