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BioLiP

PDB CCD ID: 3UY
Number of entries in BioLiP: 1
Chemical formula: C20 H20 F N3 O3
InChI: InChI=1S/C20H20FN3O3/c1-19-7-3-9-25-17(19)20(11-26-18(22)24-20)14-10-12(5-6-15(14)27-19)13-4-2-8-23-16(13)21/h2,4-6,8,10,17H,3,7,9,11H2,1H3,(H2,22,24)/t17-,19-,20+/m1/s1
InChIKey: DMNHLGOPJBTFQJ-RLLQIKCJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC12CCCOC1C3(COC(=N3)N)c4cc(ccc4O2)c5cccnc5F
ACDLabs 12.01Fc1ncccc1c5cc4c(OC2(CCCOC2C43N=C(OC3)N)C)cc5
CACTVS 3.385
OpenEye OEToolkits 1.7.6		C[C@@]12CCCO[C@H]1[C@]3(COC(=N3)N)c4cc(ccc4O2)c5cccnc5F
CACTVS 3.385C[C]12CCCO[CH]1[C]3(COC(=N3)N)c4cc(ccc4O2)c5cccnc5F
Name:(4R,4a'R,10a'S)-8'-(2-fluoropyridin-3-yl)-4a'-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[1,3-oxazole-4,10'-pyrano[3,2-b]chromen]-2-amine
ChEMBL: CHEMBL3357662
ZINC: ZINC000168807466
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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