BioLiP

PDB

BioLiP

PDB CCD ID:

837

Number of entries in BioLiP:

Chemical formula:

C20 H19 N O5 S

InChI:

InChI=1S/C20H19NO5S/c1-2-25-20(23)14-5-3-13(4-6-14)15-12-27-19-16(22)11-17(26-18(15)19)21-7-9-24-10-8-21/h3-6,11-12H,2,7-10H2,1H3

InChIKey:

VRBZWFAUTHKRBB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCOC(=O)c1ccc(cc1)c2csc3C(=O)C=C(Oc23)N4CCOCC4
ACDLabs 12.01	c1cc(C(OCC)=O)ccc1c2csc4c2OC(N3CCOCC3)=CC4=O
OpenEye OEToolkits 2.0.6	CCOC(=O)c1ccc(cc1)c2csc3c2OC(=CC3=O)N4CCOCC4

Name:

ethyl 4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]benzoate

ChEMBL:

CHEMBL2326952

ZINC:

ZINC000101661755

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).