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BioLiP

PDB CCD ID: A1A59
Number of entries in BioLiP: 1
Chemical formula: C21 H30 N4 O
InChI: InChI=1S/C21H30N4O/c1-3-25-13-16(15-5-6-15)18-17(23(2)22-19(18)20(25)26)14-24-11-9-21(10-12-24)7-4-8-21/h13,15H,3-12,14H2,1-2H3
InChIKey: ASAIHTZSRMFCDC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN1C=C(C2CC2)c3c(CN4CCC5(CCC5)CC4)n(C)nc3C1=O
ACDLabs 14.52CCN1C=C(c2c(CN3CCC4(CCC4)CC3)n(C)nc2C1=O)C1CC1
OpenEye OEToolkits 2.0.7CCN1C=C(c2c(n(nc2C1=O)C)CN3CCC4(CCC4)CC3)C5CC5
Name:3-[(7-azaspiro[3.5]nonan-7-yl)methyl]-4-cyclopropyl-6-ethyl-2-methyl-2,6-dihydro-7H-pyrazolo[3,4-c]pyridin-7-one
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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