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BioLiP

PDB CCD ID: 3LO
Number of entries in BioLiP: 1
Chemical formula: C25 H19 F2 N3 O3
InChI: InChI=1S/C25H19F2N3O3/c26-20-12-16(14-5-8-31-9-6-14)11-19-22(20)33-21-4-3-15(17-2-1-7-29-23(17)27)10-18(21)25(19)13-32-24(28)30-25/h1-5,7,10-12H,6,8-9,13H2,(H2,28,30)/t25-/m0/s1
InChIKey: UBJVRJGPVXTXQB-VWLOTQADSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC1=N[C@@]2(CO1)c3cc(ccc3Oc4c(F)cc(cc24)C5=CCOCC5)c6cccnc6F
ACDLabs 12.01Fc1ncccc1c6cc5c(Oc3c(F)cc(C2=CCOCC2)cc3C54N=C(OC4)N)cc6
OpenEye OEToolkits 1.7.6c1cc(c(nc1)F)c2ccc3c(c2)[C@@]4(COC(=N4)N)c5cc(cc(c5O3)F)C6=CCOCC6
OpenEye OEToolkits 1.7.6c1cc(c(nc1)F)c2ccc3c(c2)C4(COC(=N4)N)c5cc(cc(c5O3)F)C6=CCOCC6
CACTVS 3.385NC1=N[C]2(CO1)c3cc(ccc3Oc4c(F)cc(cc24)C5=CCOCC5)c6cccnc6F
Name:(4S)-2'-(3,6-dihydro-2H-pyran-4-yl)-4'-fluoro-7'-(2-fluoropyridin-3-yl)spiro[1,3-oxazole-4,9'-xanthen]-2-amine
ChEMBL: CHEMBL3354718
ZINC: ZINC000117733754
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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