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BioLiP

PDB CCD ID: DWA
Number of entries in BioLiP: 1
Chemical formula: C21 H18 F N3 O2
InChI: InChI=1S/C21H18FN3O2/c1-26-17-9-7-15(8-10-17)21(13-27-20(23)25-21)16-5-2-4-14(12-16)18-6-3-11-24-19(18)22/h2-12H,13H2,1H3,(H2,23,25)/t21-/m1/s1
InChIKey: WCJQDRXUNINKDD-OAQYLSRUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1ccc(cc1)C2(COC(=N2)N)c3cccc(c3)c4cccnc4F
ACDLabs 12.01Fc4ncccc4c1cccc(c1)C2(N=C(OC2)N)c3ccc(OC)cc3
CACTVS 3.370COc1ccc(cc1)[C]2(COC(=N2)N)c3cccc(c3)c4cccnc4F
CACTVS 3.370
OpenEye OEToolkits 1.7.6		COc1ccc(cc1)[C@]2(COC(=N2)N)c3cccc(c3)c4cccnc4F
Name:(4R)-4-[3-(2-fluoropyridin-3-yl)phenyl]-4-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazol-2-amine
ZINC: ZINC000095573261
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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