Chemical Components in the PDB

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D2O : Summary

Code

D2O

One-letter code

X

Molecule name

6-[2-methoxy-5-(2-phenylethoxy)benzyl]-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 6-[2-methoxy-5-(2-phenylethoxy)benzyl]-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine
OpenEye OEToolkits 1.7.0 6-[(2-methoxy-5-phenethyloxy-phenyl)methyl]-5-methyl-pyrido[2,3-d]pyrimidine-2,4-diamine

Formula

C24 H25 N5 O2

Formal charge

0

Molecular weight

415.488 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1cc(c(c2c1nc(nc2N)N)C)Cc4cc(OCCc3ccccc3)ccc4OC
SMILES CACTVS 3.370 COc1ccc(OCCc2ccccc2)cc1Cc3cnc4nc(N)nc(N)c4c3C
SMILES OpenEye OEToolkits 1.7.0 Cc1c(cnc2c1c(nc(n2)N)N)Cc3cc(ccc3OC)OCCc4ccccc4
Canonical SMILES CACTVS 3.370 COc1ccc(OCCc2ccccc2)cc1Cc3cnc4nc(N)nc(N)c4c3C
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1c(cnc2c1c(nc(n2)N)N)Cc3cc(ccc3OC)OCCc4ccccc4

IUPAC InChI

InChI=1S/C24H25N5O2/c1-15-18(14-27-23-21(15)22(25)28-24(26)29-23)12-17-13-19(8-9-20(17)30-2)31-11-10-16-6-4-3-5-7-16/h3-9,13-14H,10-12H2,1-2H3,(H4,25,26,27,28,29)

IUPAC InChI key

VSDLZXWDJQMRIQ-UHFFFAOYSA-N
D2O

wwPDB Information

Atom count

56 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-07-29

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned