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BioLiP

PDB CCD ID: 5T6
Number of entries in BioLiP: 1
Chemical formula: C22 H18 Cl F2 N3 O2
InChI: InChI=1S/C22H18ClF2N3O2/c1-13-7-17(5-6-19(13)30-20(24)25)22(12-29-21(26)28-22)16-4-2-3-14(8-16)15-9-18(23)11-27-10-15/h2-11,20H,12H2,1H3,(H2,26,28)/t22-/m0/s1
InChIKey: UQLVXWKMSVKVGL-QFIPXVFZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(ccc1OC(F)F)[C]2(COC(=N2)N)c3cccc(c3)c4cncc(Cl)c4
OpenEye OEToolkits 2.0.4Cc1cc(ccc1OC(F)F)[C@]2(COC(=N2)N)c3cccc(c3)c4cc(cnc4)Cl
CACTVS 3.385Cc1cc(ccc1OC(F)F)[C@]2(COC(=N2)N)c3cccc(c3)c4cncc(Cl)c4
OpenEye OEToolkits 2.0.4Cc1cc(ccc1OC(F)F)C2(COC(=N2)N)c3cccc(c3)c4cc(cnc4)Cl
Name:(4~{S})-4-[4-[bis(fluoranyl)methoxy]-3-methyl-phenyl]-4-[3-(5-chloranylpyridin-3-yl)phenyl]-5~{H}-1,3-oxazol-2-amine
ZINC: ZINC000118524959
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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