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57G : Summary

Code

57G

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-ethyl-4-(hydroxyacetyl)-5-methyl-1H-pyrrole-2-carboxamide
OpenEye OEToolkits 1.9.2 N-[5-(diethylsulfamoyl)-2-oxidanyl-phenyl]-3-ethyl-5-methyl-4-(2-oxidanylethanoyl)-1H-pyrrole-2-carboxamide

Formula

C20 H27 N3 O6 S

Formal charge

0

Molecular weight

437.51 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(c(ccc(c1)S(N(CC)CC)(=O)=O)O)NC(c2c(CC)c(C(=O)CO)c(n2)C)=O
SMILES CACTVS 3.385 CCN(CC)[S](=O)(=O)c1ccc(O)c(NC(=O)c2[nH]c(C)c(C(=O)CO)c2CC)c1
SMILES OpenEye OEToolkits 1.9.2 CCc1c(c([nH]c1C(=O)Nc2cc(ccc2O)S(=O)(=O)N(CC)CC)C)C(=O)CO
Canonical SMILES CACTVS 3.385 CCN(CC)[S](=O)(=O)c1ccc(O)c(NC(=O)c2[nH]c(C)c(C(=O)CO)c2CC)c1
Canonical SMILES OpenEye OEToolkits 1.9.2 CCc1c(c([nH]c1C(=O)Nc2cc(ccc2O)S(=O)(=O)N(CC)CC)C)C(=O)CO

IUPAC InChI

InChI=1S/C20H27N3O6S/c1-5-14-18(17(26)11-24)12(4)21-19(14)20(27)22-15-10-13(8-9-16(15)25)30(28,29)23(6-2)7-3/h8-10,21,24-25H,5-7,11H2,1-4H3,(H,22,27)

IUPAC InChI key

ZRRMTUAVTCNCOA-UHFFFAOYSA-N
57G

wwPDB Information

Atom count

57 (30 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