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BioLiP

PDB CCD ID: 31N
Number of entries in BioLiP: 1
Chemical formula: C26 H28 F N5 O5
InChI: InChI=1S/C26H28FN5O5/c1-35-22-5-3-18-23(32-22)16(17(27)12-28-18)10-20(33)26-8-6-25(7-9-26,14-37-26)29-11-15-2-4-19-24(30-15)31-21(34)13-36-19/h2-5,12,20,29,33H,6-11,13-14H2,1H3,(H,30,31,34)/t20-,25-,26-/m0/s1
InChIKey: JWCUKLIKGBNEKA-XZZVZQAVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2COc1ccc2c(n1)c(c(cn2)F)C[C@@H](C34CCC(CC3)(CO4)NCc5ccc6c(n5)NC(=O)CO6)O
ACDLabs 12.01Fc2cnc1c(nc(OC)cc1)c2CC(O)C56OCC(NCc4nc3c(OCC(=O)N3)cc4)(CC5)CC6
CACTVS 3.385COc1ccc2ncc(F)c(C[C@H](O)C34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2n1
OpenEye OEToolkits 1.9.2COc1ccc2c(n1)c(c(cn2)F)CC(C34CCC(CC3)(CO4)NCc5ccc6c(n5)NC(=O)CO6)O
CACTVS 3.385COc1ccc2ncc(F)c(C[CH](O)C34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2n1
Name:6-[({(1r,4S)-1-[(1S)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]oct-4-yl}amino)methyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-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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