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BioLiP Library

PDB CCD ID: KJ3
Number of entries in BioLiP: 4
Chemical formula: C28 H28 F N O6
InChI: InChI=1S/C28H28FNO6/c1-4-34-25-16-19(29)10-11-22(25)27-30-23(17(2)36-27)13-14-35-24-12-9-18(15-26(33-3)28(31)32)20-7-5-6-8-21(20)24/h5-12,16,26H,4,13-15H2,1-3H3,(H,31,32)/t26-/m0/s1
InChIKey: BNRQWRQKSSACOQ-SANMLTNESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOc1cc(ccc1c2nc(c(o2)C)CCOc3ccc(c4c3cccc4)C[C@@H](C(=O)O)OC)F
CACTVS 3.385CCOc1cc(F)ccc1c2oc(C)c(CCOc3ccc(C[C@H](OC)C(O)=O)c4ccccc34)n2
ACDLabs 12.01O=C(O)C(OC)Cc1ccc(OCCc2nc(oc2C)c2ccc(F)cc2OCC)c2ccccc21
CACTVS 3.385CCOc1cc(F)ccc1c2oc(C)c(CCOc3ccc(C[CH](OC)C(O)=O)c4ccccc34)n2
OpenEye OEToolkits 2.0.7CCOc1cc(ccc1c2nc(c(o2)C)CCOc3ccc(c4c3cccc4)CC(C(=O)O)OC)F
Name:(2S)-3-(4-{2-[2-(2-ethoxy-4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy}naphthalen-1-yl)-2-methoxypropanoic acid
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)(download the PDF file).
  • 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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