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BioLiP

PDB CCD ID: B9W
Number of entries in BioLiP: 1
Chemical formula: C27 H28 F2 N4 O3
InChI: InChI=1S/C27H28F2N4O3/c1-17(2)24(31-26(35)27(3,28)29)25(18-8-6-5-7-9-18)36-21-11-12-22-19(14-21)15-30-33(22)20-10-13-23(34)32(4)16-20/h5-17,24-25H,1-4H3,(H,31,35)/t24-,25+/m0/s1
InChIKey: ZQFNDBISEYQVRR-LOSJGSFVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)C(C(c1ccccc1)Oc2ccc3c(c2)cnn3C4=CN(C(=O)C=C4)C)NC(=O)C(C)(F)F
CACTVS 3.385CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2n(ncc2c1)C3=CN(C)C(=O)C=C3)c4ccccc4
OpenEye OEToolkits 2.0.6CC(C)[C@@H]([C@@H](c1ccccc1)Oc2ccc3c(c2)cnn3C4=CN(C(=O)C=C4)C)NC(=O)C(C)(F)F
CACTVS 3.385CC(C)[CH](NC(=O)C(C)(F)F)[CH](Oc1ccc2n(ncc2c1)C3=CN(C)C(=O)C=C3)c4ccccc4
Name:2,2-bis(fluoranyl)-~{N}-[(1~{R},2~{S})-3-methyl-1-[1-(1-methyl-6-oxidanylidene-pyridin-3-yl)indazol-5-yl]oxy-1-phenyl-butan-2-yl]propanamide
ChEMBL: CHEMBL4207852
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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