SEQ2FUN

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C16 H14 N2 O S

InChI:

InChI=1S/C16H14N2OS/c1-10-15(11(2)19)20-16(17-10)18-14-8-7-12-5-3-4-6-13(12)9-14/h3-9H,1-2H3,(H,17,18)

InChIKey:

CELUMPGHYUOWHA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CC(=O)c1sc(Nc2ccc3ccccc3c2)nc1C
OpenEye OEToolkits 1.7.6	Cc1c(sc(n1)Nc2ccc3ccccc3c2)C(=O)C
ACDLabs 12.01	O=C(c1sc(nc1C)Nc2ccc3c(c2)cccc3)C

Name:

1-[4-methyl-2-(naphthalen-2-ylamino)-1,3-thiazol-5-yl]ethanone;
1-(4-methyl-2-(naphthalen-2-ylamino)thiazol-5-yl)ethanone

ChEMBL:

ZINC:

ZINC000098208491

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).