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BioLiP

PDB CCD ID: Y82
Number of entries in BioLiP: 20
Chemical formula: C17 H20 N4 O
InChI: InChI=1S/C17H20N4O/c22-17-12-2-1-3-13-16(12)14(19-18-13)6-9-21(17)15-10-20-7-4-11(15)5-8-20/h1-3,11,15H,4-10H2,(H,18,19)/t15-/m1/s1
InChIKey: WHLXDRXTKZLGFK-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1c2cccc3[NH]nc(CCN1C1CN4CCC1CC4)c23
OpenEye OEToolkits 2.0.7c1cc2c3c(c1)[nH]nc3CCN(C2=O)[C@@H]4CN5CCC4CC5
CACTVS 3.385O=C1N(CCc2n[nH]c3cccc1c23)[CH]4CN5CCC4CC5
CACTVS 3.385O=C1N(CCc2n[nH]c3cccc1c23)[C@@H]4CN5CCC4CC5
OpenEye OEToolkits 2.0.7c1cc2c3c(c1)[nH]nc3CCN(C2=O)C4CN5CCC4CC5
Name:5-[(1R,3S,4R)-1-azabicyclo[2.2.2]octan-3-yl]-1,3,4,5-tetrahydro-6H-azepino[5,4,3-cd]indazol-6-one
ChEMBL: CHEMBL3679408
ZINC: ZINC000096169941
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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