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BioLiP

PDB CCD ID: WY0
Number of entries in BioLiP: 7
Chemical formula: C20 H19 N3 O4
InChI: InChI=1S/C20H19N3O4/c1-2-13-18(24)23(19(25)22-13)12-6-7-16(21-10-12)27-15-5-3-4-14-17(15)20(8-9-20)11-26-14/h3-7,10,13H,2,8-9,11H2,1H3,(H,22,25)/t13-/m1/s1
InChIKey: XOWFIAMSTPQWIU-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[CH]1NC(=O)N(C1=O)c2ccc(Oc3cccc4OCC5(CC5)c34)nc2
OpenEye OEToolkits 2.0.7CC[C@@H]1C(=O)N(C(=O)N1)c2ccc(nc2)Oc3cccc4c3C5(CC5)CO4
CACTVS 3.385CC[C@H]1NC(=O)N(C1=O)c2ccc(Oc3cccc4OCC5(CC5)c34)nc2
OpenEye OEToolkits 2.0.7CCC1C(=O)N(C(=O)N1)c2ccc(nc2)Oc3cccc4c3C5(CC5)CO4
Name:(5R)-5-ethyl-3-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyridin-3-yl)imidazolidine-2,4-dione

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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