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BioLiP

PDB CCD ID: A1L1X
Number of entries in BioLiP: 3
Chemical formula: C32 H34 F N3 O5
InChI: InChI=1S/C32H34FN3O5/c1-8-27-34-24(16-39-7)28(35-27)26-14-22-30(41-26)23(15-36(6)31(22)37)21-13-19(32(4,5)38)9-10-25(21)40-29-17(2)11-20(33)12-18(29)3/h9-15,38H,8,16H2,1-7H3,(H,34,35)
InChIKey: FGMZZPSGWQQHGY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1[nH]c(c(COC)n1)c2oc3c(c2)C(=O)N(C)C=C3c4cc(ccc4Oc5c(C)cc(F)cc5C)C(C)(C)O
OpenEye OEToolkits 2.0.7CCc1[nH]c(c(n1)COC)c2cc3c(o2)C(=CN(C3=O)C)c4cc(ccc4Oc5c(cc(cc5C)F)C)C(C)(C)O
Name:2-[2-ethyl-4-(methoxymethyl)-1~{H}-imidazol-5-yl]-7-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-5-methyl-furo[3,2-c]pyridin-4-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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