BioLiP

PDB

BioLiP

PDB CCD ID:

QGW

Number of entries in BioLiP:

Chemical formula:

C19 H19 N O4 S

InChI:

InChI=1S/C19H19NO4S/c1-5-6-13-7-14-16(8-15(13)24-12(4)21)23-11(3)17(18(14)22)19-20-10(2)9-25-19/h7-9H,5-6H2,1-4H3

InChIKey:

NVGMNXGIQPMJSN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCc1cc2c(cc1OC(=O)C)OC(=C(C2=O)c3nc(cs3)C)C
CACTVS 3.385	CCCc1cc2C(=O)C(=C(C)Oc2cc1OC(C)=O)c3scc(C)n3

Name:

[2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxidanylidene-6-propyl-chromen-7-yl] ethanoate

ZINC:

ZINC000000630421

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).