BioLiP

PDB

BioLiP

PDB CCD ID:

A1I9D

Number of entries in BioLiP:

Chemical formula:

C21 H28 Cl N3 O3 S

InChI:

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:

QJDVOMDNBMNOMJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1c(C)c(C(=O)N2CCCCCC2)c(c1C)[S](=O)(=O)Nc3ccc(C)cc3Cl
OpenEye OEToolkits 2.0.7	Cc1ccc(c(c1)Cl)NS(=O)(=O)c2c(n(c(c2C(=O)N3CCCCCC3)C)C)C

Name:

4-(azepan-1-ylcarbonyl)-~{N}-(2-chloranyl-4-methyl-phenyl)-1,2,5-trimethyl-pyrrole-3-sulfonamide

ChEMBL:

CHEMBL1348082

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).