BioLiP

PDB

BioLiP

PDB CCD ID:

J3X

Number of entries in BioLiP:

Chemical formula:

C14 H16 Br Cl N2 O3 S

InChI:

InChI=1S/C14H16BrClN2O3S/c15-11-2-1-10(21-11)8-18-13(20)9-22-14(18)3-5-17(6-4-14)12(19)7-16/h1-2H,3-9H2

InChIKey:

BECZFXLAINPVEW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	ClCC(=O)N1CCC2(CC1)SCC(=O)N2Cc3oc(Br)cc3
OpenEye OEToolkits 2.0.7	c1cc(oc1CN2C(=O)CSC23CCN(CC3)C(=O)CCl)Br

Name:

4-((5-bromofuran-2-yl)methyl)-8-(2-chloroacetyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one

ChEMBL:

CHEMBL5072533

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).