BioLiP

PDB

BioLiP

PDB CCD ID:

W9K

Number of entries in BioLiP:

Chemical formula:

C13 H11 N O3 S2

InChI:

InChI=1S/C13H11NO3S2/c15-9-3-1-8(2-4-9)10-7-13(5-6-18-10)11(16)14-12(17)19-13/h1-4,7,15H,5-6H2,(H,14,16,17)/t13-/m1/s1

InChIKey:

VJAVMIFSWYAVBZ-CYBMUJFWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1C2=CC3(CCS2)C(=O)NC(=O)S3)O
CACTVS 3.385	Oc1ccc(cc1)C2=C[C@@]3(CCS2)SC(=O)NC3=O
ACDLabs 12.01	Oc1ccc(cc1)C1=CC2(CCS1)SC(=O)NC2=O
CACTVS 3.385	Oc1ccc(cc1)C2=C[C]3(CCS2)SC(=O)NC3=O
OpenEye OEToolkits 2.0.7	c1cc(ccc1C2=C[C@]3(CCS2)C(=O)NC(=O)S3)O

Name:

(5R)-7-(4-hydroxyphenyl)-1,8-dithia-3-azaspiro[4.5]dec-6-ene-2,4-dione

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).