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BioLiP

PDB CCD ID: RAU
Number of entries in BioLiP: 16
Chemical formula: C12 H13 N
InChI: InChI=1S/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/t12-/m1/s1
InChIKey: RUOKEQAAGRXIBM-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C#CCNC1CCc2c1cccc2
OpenEye OEToolkits 1.7.6C#CCN[C@@H]1CCc2c1cccc2
CACTVS 3.385C#CCN[C@@H]1CCc2ccccc12
CACTVS 3.385C#CCN[CH]1CCc2ccccc12
Name:RASAGILINE
ChEMBL: CHEMBL887
DrugBank: DB01367
ZINC: ZINC000019875504
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).
  • 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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