BioLiP

PDB

BioLiP

PDB CCD ID:

3IR

Number of entries in BioLiP:

Chemical formula:

C13 H12 N2 O S

InChI:

InChI=1S/C13H12N2OS/c16-12(15-13-14-6-7-17-13)11-8-10(11)9-4-2-1-3-5-9/h1-7,10-11H,8H2,(H,14,15,16)/t10-,11+/m0/s1

InChIKey:

ZOOMNALRJFPRHO-WDEREUQCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)[C@@H]2C[C@H]2C(=O)Nc3nccs3
CACTVS 3.385	O=C(Nc1sccn1)[C@@H]2C[C@H]2c3ccccc3
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C2CC2C(=O)Nc3nccs3
CACTVS 3.385	O=C(Nc1sccn1)[CH]2C[CH]2c3ccccc3

Name:

(1~{R},2~{R})-2-phenyl-~{N}-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide;
((1R,2R)-2-Phenyl-N-(1,3-thiazol-2-yl) cyclopropanecarboxamide

ZINC:

ZINC000000196534

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).