Chemical Components in the PDB

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XOF : Summary

Code

XOF

One-letter code

X

Molecule name

2-chloro-5-[ethyl(phenyl)sulfamoyl]-N-[2-(2-oxopyrrolidin-1-yl)phenyl]benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-chloro-5-[ethyl(phenyl)sulfamoyl]-N-[2-(2-oxopyrrolidin-1-yl)phenyl]benzamide
OpenEye OEToolkits 2.0.7 2-chloranyl-5-[ethyl(phenyl)sulfamoyl]-~{N}-[2-(2-oxidanylidenepyrrolidin-1-yl)phenyl]benzamide

Formula

C25 H24 Cl N3 O4 S

Formal charge

0

Molecular weight

497.994 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCN(c1ccccc1)S(=O)(=O)c1cc(c(Cl)cc1)C(=O)Nc1ccccc1N1CCCC1=O
SMILES CACTVS 3.385 CCN(c1ccccc1)[S](=O)(=O)c2ccc(Cl)c(c2)C(=O)Nc3ccccc3N4CCCC4=O
SMILES OpenEye OEToolkits 2.0.7 CCN(c1ccccc1)S(=O)(=O)c2ccc(c(c2)C(=O)Nc3ccccc3N4CCCC4=O)Cl
Canonical SMILES CACTVS 3.385 CCN(c1ccccc1)[S](=O)(=O)c2ccc(Cl)c(c2)C(=O)Nc3ccccc3N4CCCC4=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCN(c1ccccc1)S(=O)(=O)c2ccc(c(c2)C(=O)Nc3ccccc3N4CCCC4=O)Cl

IUPAC InChI

InChI=1S/C25H24ClN3O4S/c1-2-29(18-9-4-3-5-10-18)34(32,33)19-14-15-21(26)20(17-19)25(31)27-22-11-6-7-12-23(22)28-16-8-13-24(28)30/h3-7,9-12,14-15,17H,2,8,13,16H2,1H3,(H,27,31)

IUPAC InChI key

DXAJOSDSBRJHSK-UHFFFAOYSA-N
XOF

wwPDB Information

Atom count

58 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-12-02

Last modified at

2023-05-26

Status

Released

Obsoleted

Not Assigned