BioLiP

PDB

BioLiP

PDB CCD ID:

Y9W

Number of entries in BioLiP:

Chemical formula:

C17 H13 N3 O S

InChI:

InChI=1S/C17H13N3OS/c1-18-16-9-6-12(11-19-16)4-2-3-5-17-20-14-8-7-13(21)10-15(14)22-17/h3,5-11,21H,1H3,(H,18,19)/b5-3+

InChIKey:

SNWJZYJBIVWGKZ-HWKANZROSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNc1ccc(cn1)C#CC=Cc2sc3cc(O)ccc3n2
CACTVS 3.385	CNc1ccc(cn1)C#C/C=C/c2sc3cc(O)ccc3n2
OpenEye OEToolkits 2.0.7	CNc1ccc(cn1)C#C/C=C/c2nc3ccc(cc3s2)O
OpenEye OEToolkits 2.0.7	CNc1ccc(cn1)C#CC=Cc2nc3ccc(cc3s2)O

Name:

2-[(~{E})-4-[6-(methylamino)pyridin-3-yl]but-1-en-3-ynyl]-1,3-benzothiazol-6-ol

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).