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BioLiP

PDB CCD ID: WCP
Number of entries in BioLiP: 2
Chemical formula: C26 H26 F N5 O5
InChI: InChI=1S/C26H26FN5O5/c27-16-10-28-17-2-4-20(34)32-13-26(35,21(16)22(17)32)12-25-7-5-24(6-8-25,14-37-25)29-9-15-1-3-18-23(30-15)31-19(33)11-36-18/h1-4,10,29,35H,5-9,11-14H2,(H,30,31,33)/t24-,25-,26-/m0/s1
InChIKey: XTHQMKOHGLBSON-GSDHBNRESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc2c(nc1CNC34CCC(CC3)(OC4)C[C@@]5(CN6c7c5c(cnc7C=CC6=O)F)O)NC(=O)CO2
CACTVS 3.385O[C@]1(CN2C(=O)C=Cc3ncc(F)c1c23)CC45CCC(CC4)(CO5)NCc6ccc7OCC(=O)Nc7n6
ACDLabs 12.01O=C5C=Cc7ncc(c6C(O)(CC21OCC(CC1)(CC2)NCc4nc3NC(=O)COc3cc4)CN5c67)F
OpenEye OEToolkits 1.9.2c1cc2c(nc1CNC34CCC(CC3)(OC4)CC5(CN6c7c5c(cnc7C=CC6=O)F)O)NC(=O)CO2
CACTVS 3.385O[C]1(CN2C(=O)C=Cc3ncc(F)c1c23)CC45CCC(CC4)(CO5)NCc6ccc7OCC(=O)Nc7n6
Name:(4R)-3-fluoro-4-hydroxy-4-{[(1r,4R)-4-{[(3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]amino}-2-oxabicyclo[2.2.2]oct-1-yl]methyl}-4,5-dihydro-7H-pyrrolo[3,2,1-de][1,5]naphthyridin-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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