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BioLiP

PDB CCD ID: KU3
Number of entries in BioLiP: 4
Chemical formula: C19 H17 F N2 O3
InChI: InChI=1S/C19H17FN2O3/c1-10(2)14-6-15(17(23)16-7-21-25-18(14)16)19(24)22-8-11-3-4-13(20)5-12(11)9-22/h3-7,10,23H,8-9H2,1-2H3
InChIKey: XKVXUSFQFBIYEQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)c1cc(c(c2c1onc2)O)C(=O)N3Cc4ccc(cc4C3)F
ACDLabs 12.01CC(C)c3cc(C(N1Cc2c(C1)ccc(c2)F)=O)c(O)c4c3onc4
CACTVS 3.385CC(C)c1cc(c(O)c2cnoc12)C(=O)N3Cc4ccc(F)cc4C3
Name:(5-fluoroisoindolin-2-yl)(4-hydroxy-5-isopropylbenzo[d]isoxazol-7-yl)methanone;
(5-fluoro-1,3-dihydro-2H-isoindol-2-yl)[4-hydroxy-7-(propan-2-yl)-1,2-benzoxazol-5-yl]methanone
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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