BioLiP

PDB

BioLiP

PDB CCD ID:

K4H

Number of entries in BioLiP:

Chemical formula:

C19 H23 N3 O3 S

InChI:

InChI=1S/C19H23N3O3S/c20-26(24,25)18-9-7-17(8-10-18)19(23)22-12-4-11-21(13-14-22)15-16-5-2-1-3-6-16/h1-3,5-10H,4,11-15H2,(H2,20,24,25)

InChIKey:

MMCUYRALLKKMDB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCCN(CC2)Cc3ccccc3
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CN2CCCN(CC2)C(=O)c3ccc(cc3)S(=O)(=O)N

Name:

4-[[4-(phenylmethyl)-1,4-diazepan-1-yl]carbonyl]benzenesulfonamide

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).