BioLiP

PDB

BioLiP

PDB CCD ID:

A1AJT

Number of entries in BioLiP:

Chemical formula:

C10 H16 N2 S

InChI:

InChI=1S/C10H16N2S/c1-8(6-11)12-4-2-10-9(7-12)3-5-13-10/h3,5,8H,2,4,6-7,11H2,1H3/t8-/m0/s1

InChIKey:

MQKOIUAPLLHABT-QMMMGPOBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](CN)N1CCc2sccc2C1
CACTVS 3.385	C[C@H](CN)N1CCc2sccc2C1
OpenEye OEToolkits 2.0.7	C[C@@H](CN)N1CCc2c(ccs2)C1
OpenEye OEToolkits 2.0.7	CC(CN)N1CCc2c(ccs2)C1
ACDLabs 12.01	CC(CN)N1CCc2sccc2C1

Name:

(2R)-2-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)propan-1-amine

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).