Chemical Components in the PDB

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CO4 : Summary

Code

CO4

One-letter code

X

Molecule name

2,4-DIAMINO-5-METHYL-6-[(3,4,5-TRIMETHOXY-N-METHYLANILINO)METHYL]PYRIDO[2,3-D]PYRIMIDINE

Systematic names

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

Formula

C19 H24 N6 O3

Formal charge

0

Molecular weight

384.432 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1cc(c(c2c1nc(nc2N)N)C)CN(c3cc(OC)c(OC)c(OC)c3)C
SMILES CACTVS 3.341 COc1cc(cc(OC)c1OC)N(C)Cc2cnc3nc(N)nc(N)c3c2C
SMILES OpenEye OEToolkits 1.5.0 Cc1c(cnc2c1c(nc(n2)N)N)CN(C)c3cc(c(c(c3)OC)OC)OC
Canonical SMILES CACTVS 3.341 COc1cc(cc(OC)c1OC)N(C)Cc2cnc3nc(N)nc(N)c3c2C
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c(cnc2c1c(nc(n2)N)N)C[N@@](C)c3cc(c(c(c3)OC)OC)OC

IUPAC InChI

InChI=1S/C19H24N6O3/c1-10-11(8-22-18-15(10)17(20)23-19(21)24-18)9-25(2)12-6-13(26-3)16(28-5)14(7-12)27-4/h6-8H,9H2,1-5H3,(H4,20,21,22,23,24)

IUPAC InChI key

PEGMMEYCSOZKIT-UHFFFAOYSA-N
CO4

wwPDB Information

Atom count

52 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-05-21

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned