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BioLiP

PDB CCD ID: LU1
Number of entries in BioLiP: 1
Chemical formula: C26 H24 F N5 O5
InChI: InChI=1S/C26H24FN5O5/c1-14-22-24(30-12-29-14)32(13-31-22)26-21(34)11-18(37-26)3-2-8-28-25(36)19-9-16(10-20(33)23(19)35)15-4-6-17(27)7-5-15/h2-7,9-10,12-13,18,21,26,33-35H,8,11H2,1H3,(H,28,36)/b3-2+/t18-,21-,26-/m1/s1
InChIKey: NFOSSDOJFGCEOO-DEAZYUCPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cc1ncnc2n(cnc12)[C@@H]3O[C@@H](C[C@H]3O)\C=C\CNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5
OpenEye OEToolkits 1.7.2Cc1c2c(ncn1)n(cn2)[C@H]3[C@@H](C[C@H](O3)/C=C/CNC(=O)c4cc(cc(c4O)O)c5ccc(cc5)F)O
ACDLabs 12.01Fc1ccc(cc1)c2cc(c(O)c(O)c2)C(=O)NC/C=C/C5OC(n4cnc3c(ncnc34)C)C(O)C5
OpenEye OEToolkits 1.7.2Cc1c2c(ncn1)n(cn2)C3C(CC(O3)C=CCNC(=O)c4cc(cc(c4O)O)c5ccc(cc5)F)O
CACTVS 3.370Cc1ncnc2n(cnc12)[CH]3O[CH](C[CH]3O)C=CCNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5
Name:4'-fluoro-4,5-dihydroxy-N-{(2E)-3-[(2S,4R,5R)-4-hydroxy-5-(6-methyl-9H-purin-9-yl)tetrahydrofuran-2-yl]prop-2-en-1-yl}biphenyl-3-carboxamide
ZINC: ZINC000098209131
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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