BioLiP

PDB

BioLiP

PDB CCD ID:

S64

Number of entries in BioLiP:

Chemical formula:

C14 H17 N O S

InChI:

InChI=1S/C14H17NOS/c1-16-11-4-2-10(3-5-11)14-12-7-9-17-13(12)6-8-15-14/h2-5,12-13H,6-9H2,1H3/t12-,13+/m0/s1

InChIKey:

UUZJLPGKBGVKQC-QWHCGFSZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	COc1ccc(cc1)C2=NCC[C@@H]3[C@@H]2CCS3
OpenEye OEToolkits 2.0.6	COc1ccc(cc1)C2=NCCC3C2CCS3
CACTVS 3.385	COc1ccc(cc1)C2=NCC[C@H]3SCC[C@H]23
CACTVS 3.385	COc1ccc(cc1)C2=NCC[CH]3SCC[CH]23

Name:

(3~{a}~{R},7~{a}~{R})-4-(4-methoxyphenyl)-2,3,3~{a},6,7,7~{a}-hexahydrothieno[3,2-c]pyridine

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).