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BioLiP

PDB CCD ID: 25J
Number of entries in BioLiP: 1
Chemical formula: C23 H19 F N6 O2
InChI: InChI=1S/C23H19FN6O2/c1-13(18-10-15(24)5-6-20(18)30-28-7-8-29-30)32-21-9-14(11-26-22(21)25)16-3-2-4-17-19(16)12-27-23(17)31/h2-11,13H,12H2,1H3,(H2,25,26)(H,27,31)/t13-/m1/s1
InChIKey: CKJMFMVVGMXESQ-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1NCc2c1cccc2c1cc(OC(C)c2cc(F)ccc2n2nccn2)c(N)nc1
OpenEye OEToolkits 2.0.7C[C@H](c1cc(ccc1n2nccn2)F)Oc3cc(cnc3N)c4cccc5c4CNC5=O
OpenEye OEToolkits 2.0.7CC(c1cc(ccc1n2nccn2)F)Oc3cc(cnc3N)c4cccc5c4CNC5=O
CACTVS 3.385C[CH](Oc1cc(cnc1N)c2cccc3C(=O)NCc23)c4cc(F)ccc4n5nccn5
CACTVS 3.385C[C@@H](Oc1cc(cnc1N)c2cccc3C(=O)NCc23)c4cc(F)ccc4n5nccn5
Name:4-(6-amino-5-{(1R)-1-[5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl]ethoxy}pyridin-3-yl)-2,3-dihydro-1H-isoindol-1-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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