BioLiP

PDB

BioLiP

PDB CCD ID:

SE1

Number of entries in BioLiP:

Chemical formula:

C23 H25 N O4 S2

InChI:

InChI=1S/C23H25NO4S2/c25-22(26)18-5-1-2-6-19(18)29-20-7-3-4-8-21(20)30(27,28)24-23-12-15-9-16(13-23)11-17(10-15)14-23/h1-8,15-17,24H,9-14H2,(H,25,26)/t15-,16+,17-,23-

InChIKey:

IEUWYSKTODWTNP-FWWHLXPUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)C(=O)O)Sc2ccccc2S(=O)(=O)NC34CC5CC(C3)CC(C5)C4
CACTVS 3.385	OC(=O)c1ccccc1Sc2ccccc2[S](=O)(=O)NC34CC5CC(CC(C5)C3)C4
ACDLabs 12.01	O=C(O)c1ccccc1Sc1ccccc1S(=O)(=O)NC12CC3CC(C1)CC(C2)C3

Name:

2-[(2-{[(3s,5s,7s)-adamantan-1-yl]sulfamoyl}phenyl)sulfanyl]benzoic acid

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).