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Summary Geometry Related PDB entries

A1I9D

Summary

Name:	4-(azepan-1-ylcarbonyl)-~{N}-(2-chloranyl-4-methyl-phenyl)-1,2,5-trimethyl-pyrrole-3-sulfonamide
Formula:	C21 H28 Cl N3 O3 S
Formal charge:	0
Formula weight:	437.983 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	4-(azepan-1-ylcarbonyl)-~{N}-(2-chloranyl-4-methyl-phenyl)-1,2,5-trimethyl-pyrrole-3-sulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H28ClN3O3S/c1-14-9-10-18(17(22)13-14)23-29(27,28)20-16(3)24(4)15(2)19(20)21(26)25-11-7-5-6-8-12-25/h9-10,13,23H,5-8,11-12H2,1-4H3
InChIKey	InChI	1.06	QJDVOMDNBMNOMJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1c(C)c(C(=O)N2CCCCCC2)c(c1C)[S](=O)(=O)Nc3ccc(C)cc3Cl
SMILES	CACTVS	3.385	Cn1c(C)c(C(=O)N2CCCCCC2)c(c1C)[S](=O)(=O)Nc3ccc(C)cc3Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(c(c1)Cl)NS(=O)(=O)c2c(n(c(c2C(=O)N3CCCCCC3)C)C)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(c(c1)Cl)NS(=O)(=O)c2c(n(c(c2C(=O)N3CCCCCC3)C)C)C

247035

PDB entries from 2026-01-07

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