BioLiP

PDB

BioLiP

PDB CCD ID:

9V3

Number of entries in BioLiP:

Chemical formula:

C19 H25 N3 O S

InChI:

InChI=1S/C19H25N3OS/c1-13(2)11-20-12-18(23)22-9-7-17-15(8-10-24-17)19(22)16-6-4-5-14(3)21-16/h4-6,8,10,13,19-20H,7,9,11-12H2,1-3H3/t19-/m1/s1

InChIKey:

OVUGAMKQXDOHDJ-LJQANCHMSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)CNCC(=O)N1CCc2sccc2[CH]1c3cccc(C)n3
OpenEye OEToolkits 2.0.7	Cc1cccc(n1)[C@H]2c3ccsc3CCN2C(=O)CNCC(C)C
OpenEye OEToolkits 2.0.7	Cc1cccc(n1)C2c3ccsc3CCN2C(=O)CNCC(C)C
CACTVS 3.385	CC(C)CNCC(=O)N1CCc2sccc2[C@@H]1c3cccc(C)n3

Name:

2-(2-methylpropylamino)-1-[(4R)-4-(6-methylpyridin-2-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

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).