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2W3 : Summary

Code

2W3

One-letter code

X

Molecule name

2-[2-[(1S,2S)-2-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohexyl]-6-ethyl-pyrimidin-4-yl]-4-oxidanyl-6-oxidanylidene-1H-pyrimidine-5-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 2-[2-[(1S,2S)-2-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohexyl]-6-ethyl-pyrimidin-4-yl]-4-oxidanyl-6-oxidanylidene-1H-pyrimidine-5-carboxamide

Formula

C25 H26 Cl2 N6 O4

Formal charge

0

Molecular weight

545.418 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.370 CCc1cc(nc(n1)[CH]2CCCC[CH]2C(=O)NCc3ccc(Cl)c(Cl)c3)C4=NC(=C(C(N)=O)C(=O)N4)O
SMILES OpenEye OEToolkits 1.7.6 CCc1cc(nc(n1)C2CCCCC2C(=O)NCc3ccc(c(c3)Cl)Cl)C4=NC(=C(C(=O)N4)C(=O)N)O
Canonical SMILES CACTVS 3.370 CCc1cc(nc(n1)[C@H]2CCCC[C@@H]2C(=O)NCc3ccc(Cl)c(Cl)c3)C4=NC(=C(C(N)=O)C(=O)N4)O
Canonical SMILES OpenEye OEToolkits 1.7.6 CCc1cc(nc(n1)[C@H]2CCCC[C@@H]2C(=O)NCc3ccc(c(c3)Cl)Cl)C4=NC(=C(C(=O)N4)C(=O)N)O

IUPAC InChI

InChI=1S/C25H26Cl2N6O4/c1-2-13-10-18(22-32-24(36)19(20(28)34)25(37)33-22)31-21(30-13)14-5-3-4-6-15(14)23(35)29-11-12-7-8-16(26)17(27)9-12/h7-10,14-15H,2-6,11H2,1H3,(H2,28,34)(H,29,35)(H2,32,33,36,37)/t14-,15-/m0/s1

IUPAC InChI key

SLGIPMWTTPZXTJ-GJZGRUSLSA-N
2W3

wwPDB Information

Atom count

63 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-03-03

Last modified at

2014-03-07

Status

Released

Obsoleted

Not Assigned