BioLiP

PDB

BioLiP

PDB CCD ID:

R5F

Number of entries in BioLiP:

Chemical formula:

C19 H25 N O S

InChI:

InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3/t16-/m0/s1

InChIKey:

KFQYTPMOWPVWEJ-INIZCTEOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCN(CCc1cccs1)C2CCc3c(cccc3O)C2
CACTVS 3.385	CCCN(CCc1sccc1)[CH]2CCc3c(O)cccc3C2
CACTVS 3.385	CCCN(CCc1sccc1)[C@H]2CCc3c(O)cccc3C2
OpenEye OEToolkits 2.0.7	CCCN(CCc1cccs1)[C@H]2CCc3c(cccc3O)C2

Name:

Rotigotine;
(6~{S})-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol

ChEMBL:

CHEMBL1303

DrugBank:

DB05271

ZINC:

ZINC000000004028

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).