BioLiP

PDB

BioLiP

PDB CCD ID:

A1H6I

Number of entries in BioLiP:

Chemical formula:

C28 H30 Cl N3 O2 S2

InChI:

InChI=1S/C28H30ClN3O2S2/c1-20-31-27-10-8-24(18-28(27)35-20)36(33,34)32-15-12-21(13-16-32)11-14-30-19-22-7-9-25(26(29)17-22)23-5-3-2-4-6-23/h2-10,17-18,21,30H,11-16,19H2,1H3

InChIKey:

RRAQQFDWFGIGMQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1nc2ccc(cc2s1)S(=O)(=O)N3CCC(CC3)CCNCc4ccc(c(c4)Cl)c5ccccc5
CACTVS 3.385	Cc1sc2cc(ccc2n1)[S](=O)(=O)N3CCC(CCNCc4ccc(c(Cl)c4)c5ccccc5)CC3

Name:

~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-2-[1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]ethanamine

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).