BioLiP

PDB

BioLiP

PDB CCD ID:

WJQ

Number of entries in BioLiP:

Chemical formula:

C12 H10 Br N O4 S

InChI:

InChI=1S/C12H10BrNO4S/c13-8-3-1-2-7(4-8)9-17-5-12(6-18-9)10(15)14-11(16)19-12/h1-4,9H,5-6H2,(H,14,15,16)/t9-,12+

InChIKey:

LCJOZZRUPQYHNU-WVSHTKLVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)Br)C2OCC3(CO2)C(=O)NC(=O)S3
CACTVS 3.385	Brc1cccc(c1)[CH]2OC[C]3(CO2)SC(=O)NC3=O
ACDLabs 12.01	Brc1cccc(c1)C1OCC2(CO1)SC(=O)NC2=O
CACTVS 3.385	Brc1cccc(c1)[C@@H]2OC[C@@]3(CO2)SC(=O)NC3=O

Name:

(5s,8s)-8-(3-bromophenyl)-7,9-dioxa-1-thia-3-azaspiro[4.5]decane-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).