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BioLiP

PDB CCD ID: B9T
Number of entries in BioLiP: 1
Chemical formula: C20 H19 Br F2 N4 O2
InChI: InChI=1S/C20H19BrF2N4O2/c1-11(27-19(28)20(2,22)23)17(14-9-25-18(26-10-14)13-4-5-13)29-16-6-3-12(8-24)7-15(16)21/h3,6-7,9-11,13,17H,4-5H2,1-2H3,(H,27,28)/t11-,17-/m0/s1
InChIKey: LQEPRVHNDMBUPF-GTNSWQLSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](NC(=O)C(C)(F)F)[CH](Oc1ccc(cc1Br)C#N)c2cnc(nc2)C3CC3
CACTVS 3.385C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc(cc1Br)C#N)c2cnc(nc2)C3CC3
OpenEye OEToolkits 2.0.6CC(C(c1cnc(nc1)C2CC2)Oc3ccc(cc3Br)C#N)NC(=O)C(C)(F)F
OpenEye OEToolkits 2.0.6C[C@@H]([C@@H](c1cnc(nc1)C2CC2)Oc3ccc(cc3Br)C#N)NC(=O)C(C)(F)F
Name:~{N}-[(1~{R},2~{S})-1-(2-bromanyl-4-cyano-phenoxy)-1-(2-cyclopropylpyrimidin-5-yl)propan-2-yl]-2,2-bis(fluoranyl)propanamide
ChEMBL: CHEMBL4213734
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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