BioLiP

PDB

BioLiP

PDB CCD ID:

MN8

Number of entries in BioLiP:

Chemical formula:

C16 H18 N2 O2 S

InChI:

InChI=1S/C16H18N2O2S/c1-9(2)14-13(16(19)20)18-15(21-14)12-7-10-5-3-4-6-11(10)8-17-12/h3-6,9,12,17H,7-8H2,1-2H3,(H,19,20)/t12-/m0/s1

InChIKey:

HCUGCUQZFBURHR-LBPRGKRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)c1c(nc(s1)[C@@H]2Cc3ccccc3CN2)C(=O)O
ACDLabs 10.04	O=C(O)c1nc(sc1C(C)C)C3NCc2ccccc2C3
OpenEye OEToolkits 1.5.0	CC(C)c1c(nc(s1)C2Cc3ccccc3CN2)C(=O)O
CACTVS 3.341	CC(C)c1sc(nc1C(O)=O)[CH]2Cc3ccccc3CN2
CACTVS 3.341	CC(C)c1sc(nc1C(O)=O)[C@@H]2Cc3ccccc3CN2

Name:

2-(4-CARCOXY-5-ISOPROPYLTHIAZOLYL)BENZOPIPERIDINE

DrugBank:

DB08192

ZINC:

ZINC000033757789

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).