SEQ2FUN

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C18 H17 N O4 S

InChI:

InChI=1S/C18H17NO4S/c1-4-5-12-6-13-16(7-15(12)23-11(3)20)22-8-14(17(13)21)18-19-10(2)9-24-18/h6-9H,4-5H2,1-3H3

InChIKey:

FVMKJEVPLWCLMC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCc1cc2C(=O)C(=COc2cc1OC(C)=O)c3scc(C)n3
OpenEye OEToolkits 2.0.7	CCCc1cc2c(cc1OC(=O)C)OC=C(C2=O)c3nc(cs3)C

Name:

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

ChEMBL:

ZINC:

ZINC000000178273

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).