BioLiP

PDB

BioLiP

PDB CCD ID:

EVZ

Number of entries in BioLiP:

Chemical formula:

C22 H23 N3 O3 S2

InChI:

InChI=1S/C22H23N3O3S2/c1-28-21(27)16-8-10-25(11-9-16)20(26)15-4-2-14(3-5-15)13-29-17-6-7-18-19(12-17)30-22(23)24-18/h2-7,12,16H,8-11,13H2,1H3,(H2,23,24)

InChIKey:

PVFJNZMMPKRHCY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)C1CCN(CC1)C(=O)c2ccc(CSc3ccc4nc(N)sc4c3)cc2
OpenEye OEToolkits 2.0.6	COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)CSc3ccc4c(c3)sc(n4)N

Name:

methyl 1-[4-[(2-azanyl-1,3-benzothiazol-6-yl)sulfanylmethyl]phenyl]carbonylpiperidine-4-carboxylate

ChEMBL:

CHEMBL4441552

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).