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BioLiP

PDB CCD ID: XGN
Number of entries in BioLiP: 3
Chemical formula: C29 H34 F N3 O5
InChI: InChI=1S/C29H34FN3O5/c1-18-12-21(30)13-19(2)28(18)38-25-7-6-20(29(3,4)36)14-22(25)23-17-32(5)26(34)15-24(23)31-16-27(35)33-8-10-37-11-9-33/h6-7,12-15,17,31,36H,8-11,16H2,1-5H3
InChIKey: LOOFPBVYOVHBCL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1Oc2ccc(cc2C3=CN(C(=O)C=C3NCC(=O)N4CCOCC4)C)C(C)(C)O)C)F
CACTVS 3.385CN1C=C(C(=CC1=O)NCC(=O)N2CCOCC2)c3cc(ccc3Oc4c(C)cc(F)cc4C)C(C)(C)O
Name:5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-4-[(2-morpholin-4-yl-2-oxidanylidene-ethyl)amino]pyridin-2-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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