Chemical Components in the PDB

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FSS : Summary

Code

FSS

One-letter code

X

Molecule name

3-(2,6-dichlorophenyl)-7-({4-[(diethylamino)methoxy]phenyl}amino)-1-methyl-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one

Systematic names

ProgramVersionName
ACDLabs 10.04 3-(2,6-dichlorophenyl)-7-({4-[(diethylamino)methoxy]phenyl}amino)-1-methyl-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
OpenEye OEToolkits 1.5.0 3-(2,6-dichlorophenyl)-7-[[4-(diethylaminomethoxy)phenyl]amino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one

Formula

C24 H26 Cl2 N6 O2

Formal charge

0

Molecular weight

501.408 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc4cccc(Cl)c4N2C(=O)N(c1nc(ncc1C2)Nc3ccc(OCN(CC)CC)cc3)C
SMILES CACTVS 3.341 CCN(CC)COc1ccc(Nc2ncc3CN(C(=O)N(C)c3n2)c4c(Cl)cccc4Cl)cc1
SMILES OpenEye OEToolkits 1.5.0 CCN(CC)COc1ccc(cc1)Nc2ncc3c(n2)N(C(=O)N(C3)c4c(cccc4Cl)Cl)C
Canonical SMILES CACTVS 3.341 CCN(CC)COc1ccc(Nc2ncc3CN(C(=O)N(C)c3n2)c4c(Cl)cccc4Cl)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 CCN(CC)COc1ccc(cc1)Nc2ncc3c(n2)N(C(=O)N(C3)c4c(cccc4Cl)Cl)C

IUPAC InChI

InChI=1S/C24H26Cl2N6O2/c1-4-31(5-2)15-34-18-11-9-17(10-12-18)28-23-27-13-16-14-32(24(33)30(3)22(16)29-23)21-19(25)7-6-8-20(21)26/h6-13H,4-5,14-15H2,1-3H3,(H,27,28,29)

IUPAC InChI key

MROKTXFTKSWSMO-UHFFFAOYSA-N
FSS

wwPDB Information

Atom count

60 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-01-12

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned