BioLiP

PDB

BioLiP

PDB CCD ID:

3WW

Number of entries in BioLiP:

Chemical formula:

C11 H12 N2 S

InChI:

InChI=1S/C11H12N2S/c12-10(11-13-6-7-14-11)8-9-4-2-1-3-5-9/h1-7,10H,8,12H2/t10-/m0/s1

InChIKey:

ADXGZQRJIYRSGK-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[C@@H](Cc1ccccc1)c2sccn2
OpenEye OEToolkits 1.9.2	c1ccc(cc1)C[C@@H](c2nccs2)N
OpenEye OEToolkits 1.9.2	c1ccc(cc1)CC(c2nccs2)N
CACTVS 3.385	N[CH](Cc1ccccc1)c2sccn2
ACDLabs 12.01	n1ccsc1C(N)Cc2ccccc2

Name:

(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethanamine

ZINC:

ZINC000006575219

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).