Chemical Components in the PDB

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MXA : Summary

Code

MXA

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C17 H19 N5 O2

Formal charge

0

Molecular weight

325.365 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1cc(c(c2c1nc(nc2N)N)C)Cc3cc(OC)ccc3OC
SMILES CACTVS 3.341 COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
SMILES OpenEye OEToolkits 1.5.0 Cc1c(cnc2c1c(nc(n2)N)N)Cc3cc(ccc3OC)OC
Canonical SMILES CACTVS 3.341 COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c(cnc2c1c(nc(n2)N)N)Cc3cc(ccc3OC)OC

IUPAC InChI

InChI=1S/C17H19N5O2/c1-9-11(6-10-7-12(23-2)4-5-13(10)24-3)8-20-16-14(9)15(18)21-17(19)22-16/h4-5,7-8H,6H2,1-3H3,(H4,18,19,20,21,22)

IUPAC InChI key

VJXSSYDSOJBUAV-UHFFFAOYSA-N
MXA

wwPDB Information

Atom count

43 (24 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