BioLiP

PDB

BioLiP

PDB CCD ID:

3G8

Number of entries in BioLiP:

Chemical formula:

C18 H17 N O3 S

InChI:

InChI=1S/C18H17NO3S/c1-3-19(4-2)13-8-7-12-10-14(18(21)22-15(12)11-13)17(20)16-6-5-9-23-16/h5-11H,3-4H2,1-2H3

InChIKey:

HSYRYXPRQYPBBQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CCN(CC)c1ccc2c(c1)OC(=O)C(=C2)C(=O)c3cccs3
ACDLabs 12.01	O=C(C=1C(=O)Oc2cc(N(CC)CC)ccc2C=1)c3sccc3
CACTVS 3.385	CCN(CC)c1ccc2C=C(C(=O)Oc2c1)C(=O)c3sccc3

Name:

7-(diethylamino)-3-(thiophen-2-ylcarbonyl)-2H-chromen-2-one

ChEMBL:

CHEMBL1894621

ZINC:

ZINC000000155802

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).