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BioLiP

PDB CCD ID: A1AZ8
Number of entries in BioLiP: 1
Chemical formula: C20 H22 F3 N5 O4
InChI: InChI=1S/C20H22F3N5O4/c1-3-28-17-12(4-6-27(19(17)29)13-5-7-31-10-15(13)30-2)16(26-28)11-8-14(18(24)25-9-11)32-20(21,22)23/h4,6,8-9,13,15H,3,5,7,10H2,1-2H3,(H2,24,25)/t13-,15+/m1/s1
InChIKey: NPKZOAIFPSVVPH-HIFRSBDPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCn1nc(c2cnc(N)c(OC(F)(F)F)c2)c3C=CN([CH]4CCOC[CH]4OC)C(=O)c13
CACTVS 3.385CCn1nc(c2cnc(N)c(OC(F)(F)F)c2)c3C=CN([C@@H]4CCOC[C@@H]4OC)C(=O)c13
ACDLabs 12.01COC1COCCC1N1C=Cc2c(nn(CC)c2C1=O)c1cc(OC(F)(F)F)c(N)nc1
OpenEye OEToolkits 2.0.7CCn1c2c(c(n1)c3cc(c(nc3)N)OC(F)(F)F)C=CN(C2=O)[C@@H]4CCOC[C@@H]4OC
OpenEye OEToolkits 2.0.7CCn1c2c(c(n1)c3cc(c(nc3)N)OC(F)(F)F)C=CN(C2=O)C4CCOCC4OC
Name:3-{(3M)-3-[6-amino-5-(trifluoromethoxy)pyridin-3-yl]-1-ethyl-7-oxo-1,7-dihydro-6H-pyrazolo[3,4-c]pyridin-6-yl}-1,5-anhydro-3,4-dideoxy-2-O-methyl-D-erythro-pentitol
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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