BioLiP

PDB

BioLiP

PDB CCD ID:

J25

Number of entries in BioLiP:

Chemical formula:

C19 H22 N2 O5 S2

InChI:

InChI=1S/C19H22N2O5S2/c1-3-25-18(23)16-13-7-8-21(19(24)26-4-2)11-14(13)28-17(16)20-15(22)10-12-6-5-9-27-12/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,20,22)

InChIKey:

ZDMGIZFQKKDWAO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	CCOC(=O)c1c2c(sc1NC(=O)Cc3cccs3)CN(CC2)C(=O)OCC
ACDLabs 12.01	O=C(OCC)N2Cc1sc(c(c1CC2)C(=O)OCC)NC(=O)Cc3sccc3
CACTVS 3.370	CCOC(=O)N1CCc2c(C1)sc(NC(=O)Cc3sccc3)c2C(=O)OCC

Name:

diethyl 2-[(thiophen-2-ylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate

ChEMBL:

CHEMBL1922946

ZINC:

ZINC000022673120

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).