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BioLiP

PDB CCD ID: 5XV
Number of entries in BioLiP: 1
Chemical formula: C16 H15 F3 N6 O2
InChI: InChI=1S/C16H15F3N6O2/c1-8(16(17,18)19)27-15-14(20)21-5-11(23-15)10-3-4-13-24-12(22-9(2)26)7-25(13)6-10/h3-8H,1-2H3,(H2,20,21)(H,22,26)/t8-/m0/s1
InChIKey: ADLJEZREHNJMCU-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H](Oc1nc(cnc1N)c2ccc3nc(NC(C)=O)cn3c2)C(F)(F)F
OpenEye OEToolkits 2.0.4C[C@@H](C(F)(F)F)Oc1c(ncc(n1)c2ccc3nc(cn3c2)NC(=O)C)N
OpenEye OEToolkits 2.0.4CC(C(F)(F)F)Oc1c(ncc(n1)c2ccc3nc(cn3c2)NC(=O)C)N
CACTVS 3.385C[CH](Oc1nc(cnc1N)c2ccc3nc(NC(C)=O)cn3c2)C(F)(F)F
Name:~{N}-[6-[5-azanyl-6-[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]oxy-pyrazin-2-yl]imidazo[1,2-a]pyridin-2-yl]ethanamide
ZINC: ZINC000043172291
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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