Chemical Components in the PDB

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21Q : Summary

Code

21Q

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
OpenEye OEToolkits 1.7.6 N-[5-(diethylsulfamoyl)-2-oxidanyl-phenyl]-4-ethanoyl-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide

Formula

C20 H27 N3 O5 S

Formal charge

0

Molecular weight

421.51 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1c(c(c(n1)C)C(=O)C)CC)Nc2cc(ccc2O)S(=O)(=O)N(CC)CC
SMILES CACTVS 3.385 CCN(CC)[S](=O)(=O)c1ccc(O)c(NC(=O)c2[nH]c(C)c(C(C)=O)c2CC)c1
SMILES OpenEye OEToolkits 1.7.6 CCc1c(c([nH]c1C(=O)Nc2cc(ccc2O)S(=O)(=O)N(CC)CC)C)C(=O)C
Canonical SMILES CACTVS 3.385 CCN(CC)[S](=O)(=O)c1ccc(O)c(NC(=O)c2[nH]c(C)c(C(C)=O)c2CC)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 CCc1c(c([nH]c1C(=O)Nc2cc(ccc2O)S(=O)(=O)N(CC)CC)C)C(=O)C

IUPAC InChI

InChI=1S/C20H27N3O5S/c1-6-15-18(13(5)24)12(4)21-19(15)20(26)22-16-11-14(9-10-17(16)25)29(27,28)23(7-2)8-3/h9-11,21,25H,6-8H2,1-5H3,(H,22,26)

IUPAC InChI key

DPBKLIVPNYGQQG-UHFFFAOYSA-N
21Q

wwPDB Information

Atom count

56 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-08-19

Last modified at

2014-01-10

Status

Released

Obsoleted

Not Assigned