BioLiP

PDB

BioLiP

PDB CCD ID:

TUU

Number of entries in BioLiP:

Chemical formula:

C14 H17 N3 O2 S

InChI:

InChI=1S/C14H17N3O2S/c18-20(19,17-8-3-6-15-7-9-17)14-11-16-10-12-4-1-2-5-13(12)14/h1-2,4-5,10-11,15H,3,6-9H2

InChIKey:

YLQVZQMUQBENIS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=[S](=O)(N1CCCNCC1)c2cncc3ccccc23
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2S(=O)(=O)N3CCCNCC3

Name:

4-(1,4-diazepan-1-ylsulfonyl)isoquinoline

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).