Chemical Components in the PDB

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2N8 : Summary

Code

2N8

One-letter code

X

Molecule name

(2R)-2-[3-chloro-4-(methylsulfonyl)phenyl]-3-[(1R)-3-oxocyclopentyl]-N-(pyrazin-2-yl)propanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2-[3-chloro-4-(methylsulfonyl)phenyl]-3-[(1R)-3-oxocyclopentyl]-N-(pyrazin-2-yl)propanamide
OpenEye OEToolkits 1.7.6 (2R)-2-(3-chloranyl-4-methylsulfonyl-phenyl)-3-[(1R)-3-oxidanylidenecyclopentyl]-N-pyrazin-2-yl-propanamide

Formula

C19 H20 Cl N3 O4 S

Formal charge

0

Molecular weight

421.898 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1nccnc1)C(c2ccc(c(Cl)c2)S(=O)(=O)C)CC3CC(=O)CC3
SMILES CACTVS 3.385 C[S](=O)(=O)c1ccc(cc1Cl)[CH](C[CH]2CCC(=O)C2)C(=O)Nc3cnccn3
SMILES OpenEye OEToolkits 1.7.6 CS(=O)(=O)c1ccc(cc1Cl)C(CC2CCC(=O)C2)C(=O)Nc3cnccn3
Canonical SMILES CACTVS 3.385 C[S](=O)(=O)c1ccc(cc1Cl)[C@@H](C[C@H]2CCC(=O)C2)C(=O)Nc3cnccn3
Canonical SMILES OpenEye OEToolkits 1.7.6 CS(=O)(=O)c1ccc(cc1Cl)[C@@H](C[C@H]2CCC(=O)C2)C(=O)Nc3cnccn3

IUPAC InChI

InChI=1S/C19H20ClN3O4S/c1-28(26,27)17-5-3-13(10-16(17)20)15(9-12-2-4-14(24)8-12)19(25)23-18-11-21-6-7-22-18/h3,5-7,10-12,15H,2,4,8-9H2,1H3,(H,22,23,25)/t12-,15+/m0/s1

IUPAC InChI key

XEANIURBPHCHMG-SWLSCSKDSA-N
2N8

wwPDB Information

Atom count

48 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-12-09

Last modified at

2014-10-24

Status

Released

Obsoleted

Not Assigned