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BioLiP

PDB CCD ID: 0J0
Number of entries in BioLiP: 10
Chemical formula: C22 H28 N5 O2
InChI: InChI=1S/C22H28N5O2/c1-25-20-7-5-4-6-19(20)21(12-22(25)28)29-14-15-13-26(24-23-15)16-10-17-8-9-18(11-16)27(17,2)3/h4-7,12-13,16-18H,8-11,14H2,1-3H3/q+1/t16-,17-,18+
InChIKey: YGBMUEMPFNRGJC-NNZMDNLPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CN1C(=O)C=C(OCc2cn(nn2)C3C[C@H]4CC[C@@H](C3)[N+]4(C)C)c5ccccc15
ACDLabs 12.01O=C5N(c1ccccc1C(OCc2nnn(c2)C4CC3CCC([N+]3(C)C)C4)=C5)C
OpenEye OEToolkits 1.7.6CN1c2ccccc2C(=CC1=O)OCc3cn(nn3)C4C[C@H]5CC[C@@H](C4)[N+]5(C)C
CACTVS 3.370CN1C(=O)C=C(OCc2cn(nn2)C3C[CH]4CC[CH](C3)[N+]4(C)C)c5ccccc15
OpenEye OEToolkits 1.7.6CN1c2ccccc2C(=CC1=O)OCc3cn(nn3)C4CC5CCC(C4)[N+]5(C)C
Name:(3-exo)-8,8-dimethyl-3-(4-{[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)oxy]methyl}-1H-1,2,3-triazol-1-yl)-8-azoniabicyclo[3.2.1]octane
ZINC: ZINC000100597360
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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