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BioLiP

PDB CCD ID: 8W8
Number of entries in BioLiP: 1
Chemical formula: C25 H21 F4 N3 O3
InChI: InChI=1S/C25H21F4N3O3/c1-15(31-24(33)25(27,28)29)23(16-4-3-5-20(12-16)34-2)35-21-10-11-22-17(13-21)14-30-32(22)19-8-6-18(26)7-9-19/h3-15,23H,1-2H3,(H,31,33)/t15-,23-/m0/s1
InChIKey: FCNQMDSJHADDFT-WNSKOXEYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cccc(c1)[CH](Oc2ccc3n(ncc3c2)c4ccc(F)cc4)[CH](C)NC(=O)C(F)(F)F
OpenEye OEToolkits 2.0.6CC(C(c1cccc(c1)OC)Oc2ccc3c(c2)cnn3c4ccc(cc4)F)NC(=O)C(F)(F)F
OpenEye OEToolkits 2.0.6C[C@@H]([C@@H](c1cccc(c1)OC)Oc2ccc3c(c2)cnn3c4ccc(cc4)F)NC(=O)C(F)(F)F
CACTVS 3.385COc1cccc(c1)[C@@H](Oc2ccc3n(ncc3c2)c4ccc(F)cc4)[C@H](C)NC(=O)C(F)(F)F
Name:2,2,2-tris(fluoranyl)-~{N}-[(1~{R},2~{S})-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]ethanamide
ChEMBL: CHEMBL4072756
DrugBank: DB12280
ZINC: ZINC000095616569
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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