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BioLiP

PDB CCD ID: U3F
Number of entries in BioLiP: 2
Chemical formula: C29 H27 Cl F4 N2 O4
InChI: InChI=1S/C29H27ClF4N2O4/c30-25-20(31)12-22-19(23(25)24-18(27(35)38)10-11-21(26(24)32)39-28(33)34)13-29(40-22,15-4-2-1-3-5-15)14-36-16-6-8-17(37)9-7-16/h1-5,10-12,16-17,28,36-37H,6-9,13-14H2,(H2,35,38)/t16-,17-,29-/m1/s1
InChIKey: FXFZYILRQQAUGE-RIYSCVPDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=O)c1ccc(OC(F)F)c(F)c1c2c(Cl)c(F)cc3O[C@@](CN[C@@H]4CC[C@@H](O)CC4)(Cc23)c5ccccc5
CACTVS 3.385NC(=O)c1ccc(OC(F)F)c(F)c1c2c(Cl)c(F)cc3O[C](CN[CH]4CC[CH](O)CC4)(Cc23)c5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2(Cc3c(cc(c(c3c4c(ccc(c4F)OC(F)F)C(=O)N)Cl)F)O2)CNC5CCC(CC5)O
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@@]2(Cc3c(cc(c(c3c4c(ccc(c4F)OC(F)F)C(=O)N)Cl)F)O2)CNC5CCC(CC5)O
Name:4-[bis(fluoranyl)methoxy]-2-[(2~{S})-5-chloranyl-6-fluoranyl-2-[[(4-oxidanylcyclohexyl)amino]methyl]-2-phenyl-3~{H}-1-benzofuran-4-yl]-3-fluoranyl-benzamide
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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