BioLiP

PDB

BioLiP

PDB CCD ID:

0BF

Number of entries in BioLiP:

Chemical formula:

C24 H23 Cl N2 O3 S

InChI:

InChI=1S/C24H23ClN2O3S/c25-14-22(28)26-12-10-24(11-13-26)27(23(29)16-31-24)15-18-8-9-21(30-18)20-7-3-5-17-4-1-2-6-19(17)20/h1-9H,10-16H2

InChIKey:

CQONNOYAHGRTDI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	ClCC(=O)N1CCC2(CC1)SCC(=O)N2Cc3oc(cc3)c4cccc5ccccc45
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cccc2c3ccc(o3)CN4C(=O)CSC45CCN(CC5)C(=O)CCl

Name:

8-(2-chloranylethanoyl)-4-[(5-naphthalen-1-ylfuran-2-yl)methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one

ChEMBL:

CHEMBL5075017

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).