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BioLiP

PDB CCD ID: 5QK
Number of entries in BioLiP: 1
Chemical formula: C23 H25 N3 O3
InChI: InChI=1S/C23H25N3O3/c27-20(15-26-12-10-17-5-1-2-6-19(17)14-26)13-25-22(28)16-29-21-9-3-7-18-8-4-11-24-23(18)21/h1-9,11,20,27H,10,12-16H2,(H,25,28)/t20-/m1/s1
InChIKey: ZVCIZCPAJITPQB-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[C@H](CNC(=O)COc1cccc2cccnc12)CN3CCc4ccccc4C3
OpenEye OEToolkits 2.0.4c1ccc2c(c1)CCN(C2)CC(CNC(=O)COc3cccc4c3nccc4)O
OpenEye OEToolkits 2.0.4c1ccc2c(c1)CCN(C2)C[C@@H](CNC(=O)COc3cccc4c3nccc4)O
CACTVS 3.385O[CH](CNC(=O)COc1cccc2cccnc12)CN3CCc4ccccc4C3
Name:~{N}-[(2~{R})-3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-propyl]-2-quinolin-8-yloxy-ethanamide
ChEMBL: CHEMBL3958947
ZINC: ZINC000210239022
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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