Chemical Components in the PDB

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CDD : Summary

Code

CDD

One-letter code

X

Molecule name

2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDO-2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUOROPHENYL)METHYL]ACETAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-[6-chloro-3-{[2,2-difluoro-2-(1-oxidopyridin-2-yl)ethyl]amino}-2-oxopyrazin-1(2H)-yl]-N-(2-fluorobenzyl)acetamide
OpenEye OEToolkits 1.5.0 2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxo-pyrazin-1-yl]-N-[(2-fluorophenyl)methyl]ethanamide

Formula

C20 H17 Cl F3 N5 O3

Formal charge

0

Molecular weight

467.829 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1ccccc1CNC(=O)CN3C(Cl)=CN=C(NCC(F)(F)c2[n+]([O-])cccc2)C3=O
SMILES CACTVS 3.341 [O-][n+]1ccccc1C(F)(F)CNC2=NC=C(Cl)N(CC(=O)NCc3ccccc3F)C2=O
SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)CNC(=O)CN2C(=CN=C(C2=O)NCC(c3cccc[n+]3[O-])(F)F)Cl)F
Canonical SMILES CACTVS 3.341 [O-][n+]1ccccc1C(F)(F)CNC2=NC=C(Cl)N(CC(=O)NCc3ccccc3F)C2=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)CNC(=O)CN2C(=CN=C(C2=O)NCC(c3cccc[n+]3[O-])(F)F)Cl)F

IUPAC InChI

InChI=1S/C20H17ClF3N5O3/c21-16-10-26-18(27-12-20(23,24)15-7-3-4-8-29(15)32)19(31)28(16)11-17(30)25-9-13-5-1-2-6-14(13)22/h1-8,10H,9,11-12H2,(H,25,30)(H,26,27)

IUPAC InChI key

ZIGSBBKEPNQXRG-UHFFFAOYSA-N
CDD

wwPDB Information

Atom count

49 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-10-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned