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BioLiP

PDB CCD ID: A1L12
Number of entries in BioLiP: 20
Chemical formula: C40 H44 F N3 O4
InChI: InChI=1S/C40H44FN3O4/c1-7-31-34(43-38(42-31)40-17-23-12-24(18-40)14-25(13-23)19-40)33-16-29-36(48-33)30(20-44(6)37(29)45)28-15-26(39(4,5)46)8-9-32(28)47-35-21(2)10-27(41)11-22(35)3/h8-11,15-16,20,23-25,46H,7,12-14,17-19H2,1-6H3,(H,42,43)/t23-,24-,25-,40-
InChIKey: HZYKAGKNCZZUQL-PLKAPHTHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1c([nH]c(n1)C23CC4CC(C2)CC(C4)C3)c5cc6c(o5)C(=CN(C6=O)C)c7cc(ccc7Oc8c(cc(cc8C)F)C)C(C)(C)O
CACTVS 3.385CCc1nc([nH]c1c2oc3c(c2)C(=O)N(C)C=C3c4cc(ccc4Oc5c(C)cc(F)cc5C)C(C)(C)O)C67CC8CC(CC(C8)C6)C7
Name:2-(2-(adamantan-1-yl)-4-ethyl-1H-imidazol-5-yl)-7-(2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl)-5-methylfuro[3,2-c]pyridin-4(5H)-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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