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BioLiP Library

PDB CCD ID: XHE
Number of entries in BioLiP: 3
Chemical formula: C28 H32 F N3 O4
InChI: InChI=1S/C28H32FN3O4/c1-16-10-19(29)11-17(2)27(16)36-24-9-6-18(28(3,4)35)12-21(24)22-15-32(5)26(34)13-23(22)30-14-25(33)31-20-7-8-20/h6,9-13,15,20,30,35H,7-8,14H2,1-5H3,(H,31,33)
InChIKey: MPIHILGEFGFWAJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1Oc2ccc(cc2C3=CN(C(=O)C=C3NCC(=O)NC4CC4)C)C(C)(C)O)C)F
CACTVS 3.385CN1C=C(C(=CC1=O)NCC(=O)NC2CC2)c3cc(ccc3Oc4c(C)cc(F)cc4C)C(C)(C)O
Name:~{N}-cyclopropyl-2-[[5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-2-oxidanylidene-pyridin-4-yl]amino]ethanamide
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)(download the PDF file).
  • 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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