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BioLiP Library

PDB CCD ID: 542
Number of entries in BioLiP: 2
Chemical formula: C26 H25 F N6 O6
InChI: InChI=1S/C26H25FN6O6/c1-28-23-19-24(31-11-30-23)33(12-32-19)26-22(37)21(36)18(39-26)3-2-8-29-25(38)16-9-14(10-17(34)20(16)35)13-4-6-15(27)7-5-13/h2-7,9-12,18,21-22,26,34-37H,8H2,1H3,(H,29,38)(H,28,30,31)/b3-2+/t18-,21-,22-,26-/m1/s1
InChIKey: NSQDVYXOGVOLPV-WKWRZTKWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CNc1c2c(ncn1)n(cn2)C3C(C(C(O3)C=CCNC(=O)c4cc(cc(c4O)O)c5ccc(cc5)F)O)O
CACTVS 3.341CNc1ncnc2n(cnc12)[CH]3O[CH](C=CCNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5)[CH](O)[CH]3O
ACDLabs 10.04Fc1ccc(cc1)c2cc(c(O)c(O)c2)C(=O)NC/C=C/C5OC(n4cnc3c(ncnc34)NC)C(O)C5O
OpenEye OEToolkits 1.5.0CNc1c2c(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 3.341CNc1ncnc2n(cnc12)[C@@H]3O[C@H](/C=C/CNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5)[C@@H](O)[C@H]3O
Name:N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylaminopurin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide
ZINC: ZINC000058639045
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)(download the PDF file).
  • 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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