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04K : Summary

Code

04K

One-letter code

X

Molecule name

2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-6-(4-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-6-(4-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one
OpenEye OEToolkits 1.7.0 2-[[4-(2-diethylaminoethyloxy)phenyl]amino]-6-(4-fluorophenoxy)-8-methyl-pyrido[2,3-d]pyrimidin-7-one

Formula

C26 H28 F N5 O3

Formal charge

0

Molecular weight

477.531 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc4ccc(OC3=Cc1c(nc(nc1)Nc2ccc(OCCN(CC)CC)cc2)N(C3=O)C)cc4
SMILES CACTVS 3.370 CCN(CC)CCOc1ccc(Nc2ncc3C=C(Oc4ccc(F)cc4)C(=O)N(C)c3n2)cc1
SMILES OpenEye OEToolkits 1.7.0 CCN(CC)CCOc1ccc(cc1)Nc2ncc3c(n2)N(C(=O)C(=C3)Oc4ccc(cc4)F)C
Canonical SMILES CACTVS 3.370 CCN(CC)CCOc1ccc(Nc2ncc3C=C(Oc4ccc(F)cc4)C(=O)N(C)c3n2)cc1
Canonical SMILES OpenEye OEToolkits 1.7.0 CCN(CC)CCOc1ccc(cc1)Nc2ncc3c(n2)N(C(=O)C(=C3)Oc4ccc(cc4)F)C

IUPAC InChI

InChI=1S/C26H28FN5O3/c1-4-32(5-2)14-15-34-21-12-8-20(9-13-21)29-26-28-17-18-16-23(25(33)31(3)24(18)30-26)35-22-10-6-19(27)7-11-22/h6-13,16-17H,4-5,14-15H2,1-3H3,(H,28,29,30)

IUPAC InChI key

PAJOHXKWGHBVDS-UHFFFAOYSA-N
04K

wwPDB Information

Atom count

63 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned