BioLiP

PDB

BioLiP

PDB CCD ID:

3XG

Number of entries in BioLiP:

Chemical formula:

C21 H25 N3 O3 S2

InChI:

InChI=1S/C21H25N3O3S2/c1-2-27-17(25)14-28-21-22-18-15-8-3-4-9-16(15)29-19(18)20(26)24(21)13-7-12-23-10-5-6-11-23/h3-4,8-9H,2,5-7,10-14H2,1H3

InChIKey:

SKDRHRAYBYQVNU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CCOC(=O)CSC1=Nc2c3ccccc3sc2C(=O)N1CCCN4CCCC4
ACDLabs 12.01	O=C(OCC)CSC2=Nc1c4c(sc1C(=O)N2CCCN3CCCC3)cccc4
CACTVS 3.385	CCOC(=O)CSC1=Nc2c(sc3ccccc23)C(=O)N1CCCN4CCCC4

Name:

ethyl ({4-oxo-3-[3-(pyrrolidin-1-yl)propyl]-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-2-yl}sulfanyl)acetate

ChEMBL:

CHEMBL3416562

ZINC:

ZINC000002962002

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).