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BioLiP

PDB CCD ID: R5F
Number of entries in BioLiP: 5
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCN(CCc1cccs1)C2CCc3c(cccc3O)C2
CACTVS 3.385CCCN(CCc1sccc1)[CH]2CCc3c(O)cccc3C2
CACTVS 3.385CCCN(CCc1sccc1)[C@H]2CCc3c(O)cccc3C2
OpenEye OEToolkits 2.0.7CCCN(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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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