BioLiP

PDB

BioLiP

PDB CCD ID:

WHV

Number of entries in BioLiP:

Chemical formula:

C8 H14 N2 S

InChI:

InChI=1S/C8H14N2S/c1-5(9-4)8-6(2)10-7(3)11-8/h5,9H,1-4H3/t5-/m0/s1

InChIKey:

YVLIGMQLZXNHQN-YFKPBYRVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(sc(n1)C)[C@@H](C)NC
ACDLabs 12.01	n1c(C)c(C(NC)C)sc1C
OpenEye OEToolkits 2.0.7	Cc1c(sc(n1)C)C(C)NC
CACTVS 3.385	CN[CH](C)c1sc(C)nc1C
CACTVS 3.385	CN[C@@H](C)c1sc(C)nc1C

Name:

(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-methylethan-1-amine

ZINC:

ZINC000040518779

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).