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BioLiP

PDB CCD ID: 637
Number of entries in BioLiP: 1
Chemical formula: C26 H24 F N5 O6
InChI: InChI=1S/C26H24FN5O6/c1-13-20-24(30-11-29-13)32(12-31-20)26-23(36)22(35)19(38-26)3-2-8-28-25(37)17-9-15(10-18(33)21(17)34)14-4-6-16(27)7-5-14/h2-7,9-12,19,22-23,26,33-36H,8H2,1H3,(H,28,37)/b3-2+/t19-,22-,23-,26-/m1/s1
InChIKey: HPSAAEAALHAMSZ-ORAYEHMWSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc1ccc(cc1)c2cc(c(O)c(O)c2)C(=O)NC/C=C/C5OC(n4cnc3c(ncnc34)C)C(O)C5O
OpenEye OEToolkits 1.7.0Cc1c2c(ncn1)n(cn2)C3C(C(C(O3)C=CCNC(=O)c4cc(cc(c4O)O)c5ccc(cc5)F)O)O
OpenEye OEToolkits 1.7.0Cc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)/C=C/CNC(=O)c4cc(cc(c4O)O)c5ccc(cc5)F)O)O
CACTVS 3.370Cc1ncnc2n(cnc12)[C@@H]3O[C@H](\C=C\CNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5)[C@@H](O)[C@H]3O
CACTVS 3.370Cc1ncnc2n(cnc12)[CH]3O[CH](C=CCNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5)[CH](O)[CH]3O
Name:N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide
ZINC: ZINC000064746514
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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