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BioLiP

PDB CCD ID: VKM
Number of entries in BioLiP: 4
Chemical formula: C19 H17 F N6 O3
InChI: InChI=1S/C19H17FN6O3/c1-25-9-21-18-16(25)19(27)26(10-22-18)7-15-23-17(24-29-15)12-6-14(28-8-12)11-2-4-13(20)5-3-11/h2-5,9-10,12,14H,6-8H2,1H3/t12-,14+/m0/s1
InChIKey: KVSPYEYQFMGJNK-GXTWGEPZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1cnc2N=CN(Cc3onc(n3)[C@@H]4CO[C@H](C4)c5ccc(F)cc5)C(=O)c12
OpenEye OEToolkits 2.0.7Cn1cnc2c1C(=O)N(C=N2)Cc3nc(no3)[C@H]4C[C@@H](OC4)c5ccc(cc5)F
ACDLabs 12.01Cn5c4C(N(Cc3nc(C2CC(c1ccc(cc1)F)OC2)no3)C=Nc4nc5)=O
OpenEye OEToolkits 2.0.7Cn1cnc2c1C(=O)N(C=N2)Cc3nc(no3)C4CC(OC4)c5ccc(cc5)F
CACTVS 3.385Cn1cnc2N=CN(Cc3onc(n3)[CH]4CO[CH](C4)c5ccc(F)cc5)C(=O)c12
Name:1-({3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}methyl)-7-methyl-1,7-dihydro-6H-purin-6-one
ChEMBL: CHEMBL5076509
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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