BioLiP

PDB

BioLiP

PDB CCD ID:

A1JF3

Number of entries in BioLiP:

Chemical formula:

C16 H20 N2 O2 S

InChI:

InChI=1S/C16H20N2O2S/c1-11(9-17-16(19)14-4-3-12(2)20-14)18-7-5-15-13(10-18)6-8-21-15/h3-4,6,8,11H,5,7,9-10H2,1-2H3,(H,17,19)/t11-/m0/s1

InChIKey:

XOVXAOJJTXHVTL-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(o1)C(=O)NCC(C)N2CCc3c(ccs3)C2
OpenEye OEToolkits 2.0.7	Cc1ccc(o1)C(=O)NC[C@H](C)N2CCc3c(ccs3)C2
CACTVS 3.385	C[CH](CNC(=O)c1oc(C)cc1)N2CCc3sccc3C2
CACTVS 3.385	C[C@@H](CNC(=O)c1oc(C)cc1)N2CCc3sccc3C2

Name:

~{N}-[(2~{S})-2-(6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl)propyl]-5-methyl-furan-2-carboxamide

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).