BioLiP

PDB

BioLiP

PDB CCD ID:

8Y1

Number of entries in BioLiP:

Chemical formula:

C20 H19 N3 O S

InChI:

InChI=1S/C20H19N3OS/c21-11-18(14-5-2-1-3-6-14)23-10-8-16-17(13-25-19(16)20(23)24)15-7-4-9-22-12-15/h1-7,9,12-13,18H,8,10-11,21H2/t18-/m0/s1

InChIKey:

XFQSGUURGVJNCH-SFHVURJKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(cc1)C(CN)N2CCc3c(csc3C2=O)c4cccnc4
OpenEye OEToolkits 2.0.6	c1ccc(cc1)[C@H](CN)N2CCc3c(csc3C2=O)c4cccnc4
CACTVS 3.385	NC[CH](N1CCc2c(scc2c3cccnc3)C1=O)c4ccccc4
CACTVS 3.385	NC[C@H](N1CCc2c(scc2c3cccnc3)C1=O)c4ccccc4
ACDLabs 12.01	NCC(c1ccccc1)N3CCc2c(csc2C3=O)c4cnccc4

Name:

6-[(1R)-2-amino-1-phenylethyl]-3-(pyridin-3-yl)-5,6-dihydrothieno[2,3-c]pyridin-7(4H)-one

ChEMBL:

CHEMBL5269564

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).