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BioLiP

PDB CCD ID: 32Z
Number of entries in BioLiP: 3
Chemical formula: C18 H26 N2 O2
InChI: InChI=1S/C18H26N2O2/c21-18-16-7-6-8-17(15(16)9-10-19-18)22-14-5-4-13-20-11-2-1-3-12-20/h6-8H,1-5,9-14H2,(H,19,21)
InChIKey: RVOUDNBEIXGHJY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C1NCCc2c(OCCCCN3CCCCC3)cccc12
ACDLabs 12.01O=C3c2cccc(OCCCCN1CCCCC1)c2CCN3
OpenEye OEToolkits 1.9.2c1cc2c(c(c1)OCCCCN3CCCCC3)CCNC2=O
Name:5-[4-(piperidin-1-yl)butoxy]-3,4-dihydroisoquinolin-1(2H)-one
ChEMBL: CHEMBL127336
ZINC: ZINC000001546076
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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