Chemical Components in the PDB

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57C : Summary

Code

57C

One-letter code

X

Molecule name

4-acetyl-N-[3-(azepan-1-ylsulfonyl)phenyl]-5-methyl-3-propyl-1H-pyrrole-2-carboxamide

Systematic names

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

Formula

C23 H31 N3 O4 S

Formal charge

0

Molecular weight

445.575 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(cc(c1)NC(c2c(c(C(C)=O)c(n2)C)CCC)=O)S(N3CCCCCC3)(=O)=O
SMILES CACTVS 3.385 CCCc1c([nH]c(C)c1C(C)=O)C(=O)Nc2cccc(c2)[S](=O)(=O)N3CCCCCC3
SMILES OpenEye OEToolkits 1.9.2 CCCc1c(c([nH]c1C(=O)Nc2cccc(c2)S(=O)(=O)N3CCCCCC3)C)C(=O)C
Canonical SMILES CACTVS 3.385 CCCc1c([nH]c(C)c1C(C)=O)C(=O)Nc2cccc(c2)[S](=O)(=O)N3CCCCCC3
Canonical SMILES OpenEye OEToolkits 1.9.2 CCCc1c(c([nH]c1C(=O)Nc2cccc(c2)S(=O)(=O)N3CCCCCC3)C)C(=O)C

IUPAC InChI

InChI=1S/C23H31N3O4S/c1-4-10-20-21(17(3)27)16(2)24-22(20)23(28)25-18-11-9-12-19(15-18)31(29,30)26-13-7-5-6-8-14-26/h9,11-12,15,24H,4-8,10,13-14H2,1-3H3,(H,25,28)

IUPAC InChI key

XOMQXSYALMHLQP-UHFFFAOYSA-N
57C

wwPDB Information

Atom count

62 (31 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