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BioLiP

PDB CCD ID: Y7H
Number of entries in BioLiP: 20
Chemical formula: C18 H22 N4 O
InChI: InChI=1S/C18H22N4O/c23-18-14-2-1-3-15-17(14)16(20-19-15)6-9-22(18)13-10-12-4-7-21(11-13)8-5-12/h1-3,12-13H,4-11H2,(H,19,20)/t13-/m0/s1
InChIKey: IZPGDYACPJMETA-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c3c(c1)[nH]nc3CCN(C2=O)C4CC5CCN(C4)CC5
OpenEye OEToolkits 2.0.7c1cc2c3c(c1)[nH]nc3CCN(C2=O)[C@H]4CC5CCN(C4)CC5
CACTVS 3.385O=C1N(CCc2n[nH]c3cccc1c23)[C@H]4CC5CCN(CC5)C4
CACTVS 3.385O=C1N(CCc2n[nH]c3cccc1c23)[CH]4CC5CCN(CC5)C4
ACDLabs 12.01O=C1c2cccc3[NH]nc(CCN1C1CC4CCN(CC4)C1)c23
Name:5-[(1R,3S,5R)-1-azabicyclo[3.2.2]nonan-3-yl]-1,3,4,5-tetrahydro-6H-azepino[5,4,3-cd]indazol-6-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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