BioLiP

PDB

BioLiP

PDB CCD ID:

DSV

Number of entries in BioLiP:

Chemical formula:

C17 H17 N O4 S2

InChI:

InChI=1S/C17H17NO4S2/c1-10(2)16(17(19)20)18-24(21,22)11-7-8-13-12-5-3-4-6-14(12)23-15(13)9-11/h3-10,16,18H,1-2H3,(H,19,20)/t16-/m0/s1

InChIKey:

RZWYSEXQXOXWKA-INIZCTEOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)C(C(=O)O)NS(=O)(=O)c1ccc2c3ccccc3sc2c1
CACTVS 3.341	CC(C)[C@H](N[S](=O)(=O)c1ccc2c(sc3ccccc23)c1)C(O)=O
OpenEye OEToolkits 1.5.0	CC(C)[C@@H](C(=O)O)NS(=O)(=O)c1ccc2c3ccccc3sc2c1
CACTVS 3.341	CC(C)[CH](N[S](=O)(=O)c1ccc2c(sc3ccccc23)c1)C(O)=O
ACDLabs 10.04	O=C(O)C(NS(=O)(=O)c2ccc1c3ccccc3sc1c2)C(C)C

Name:

N-(dibenzo[b,d]thiophen-3-ylsulfonyl)-L-valine

DrugBank:

DB07683

ZINC:

ZINC000053683149

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).