Chemical Components in the PDB

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L40 : Summary

Code

L40

One-letter code

X

Molecule name

4-acetyl-3-ethyl-5-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-1H-pyrrole-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-acetyl-3-ethyl-5-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-1H-pyrrole-2-carboxamide
OpenEye OEToolkits 1.9.2 4-ethanoyl-3-ethyl-5-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-1H-pyrrole-2-carboxamide

Formula

C18 H23 N3 O4 S

Formal charge

0

Molecular weight

377.458 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(c(cc(c1)S(NC)(=O)=O)NC(c2c(c(c(n2)C)C(C)=O)CC)=O)C
SMILES CACTVS 3.385 CCc1c([nH]c(C)c1C(C)=O)C(=O)Nc2cc(ccc2C)[S](=O)(=O)NC
SMILES OpenEye OEToolkits 1.9.2 CCc1c(c([nH]c1C(=O)Nc2cc(ccc2C)S(=O)(=O)NC)C)C(=O)C
Canonical SMILES CACTVS 3.385 CCc1c([nH]c(C)c1C(C)=O)C(=O)Nc2cc(ccc2C)[S](=O)(=O)NC
Canonical SMILES OpenEye OEToolkits 1.9.2 CCc1c(c([nH]c1C(=O)Nc2cc(ccc2C)S(=O)(=O)NC)C)C(=O)C

IUPAC InChI

InChI=1S/C18H23N3O4S/c1-6-14-16(12(4)22)11(3)20-17(14)18(23)21-15-9-13(8-7-10(15)2)26(24,25)19-5/h7-9,19-20H,6H2,1-5H3,(H,21,23)

IUPAC InChI key

KAKRVIDRGACTEX-UHFFFAOYSA-N
L40

wwPDB Information

Atom count

49 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-08-06

Last modified at

2016-01-15

Status

Released

Obsoleted

Not Assigned