BioLiP

PDB

BioLiP

PDB CCD ID:

S0B

Number of entries in BioLiP:

Chemical formula:

C12 H16 N2 S

InChI:

InChI=1S/C12H16N2S/c1-10-9-14-12(15-10)13-8-7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,13,14)/t10-/m1/s1

InChIKey:

CGXLCYZPSOHWJJ-SNVBAGLBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH]1CN=C(NCCc2ccccc2)S1
ACDLabs 12.01	N1=C(SC(C)C1)NCCc2ccccc2
CACTVS 3.385	C[C@@H]1CN=C(NCCc2ccccc2)S1
OpenEye OEToolkits 1.7.6	CC1CN=C(S1)NCCc2ccccc2
OpenEye OEToolkits 1.7.6	C[C@@H]1CN=C(S1)NCCc2ccccc2

Name:

(5R)-5-methyl-N-(2-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine

ZINC:

ZINC000000527968

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).