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BioLiP

PDB CCD ID: 3UT
Number of entries in BioLiP: 3
Chemical formula: C24 H18 F2 N4 O3
InChI: InChI=1S/C24H18F2N4O3/c25-21-15(4-1-7-28-21)13-5-6-19-16(9-13)24(12-32-23(27)30-24)17-10-18(14-3-2-8-31-11-14)29-22(26)20(17)33-19/h1,3-7,9-10H,2,8,11-12H2,(H2,27,30)/t24-/m0/s1
InChIKey: JAZOCUNZCUBRJX-DEOSSOPVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(c(nc1)F)c2ccc3c(c2)[C@@]4(COC(=N4)N)c5cc(nc(c5O3)F)C6=CCCOC6
CACTVS 3.385NC1=N[C]2(CO1)c3cc(ccc3Oc4c(F)nc(cc24)C5=CCCOC5)c6cccnc6F
CACTVS 3.385NC1=N[C@@]2(CO1)c3cc(ccc3Oc4c(F)nc(cc24)C5=CCCOC5)c6cccnc6F
OpenEye OEToolkits 1.9.2c1cc(c(nc1)F)c2ccc3c(c2)C4(COC(=N4)N)c5cc(nc(c5O3)F)C6=CCCOC6
ACDLabs 12.01Fc1ncccc1c6cc5c(Oc3c(F)nc(C2=CCCOC2)cc3C54N=C(OC4)N)cc6
Name:(5S)-3-(5,6-dihydro-2H-pyran-3-yl)-1-fluoro-7-(2-fluoropyridin-3-yl)spiro[chromeno[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine
ChEMBL: CHEMBL4564735
ZINC: ZINC000072317156
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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