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BioLiP

PDB CCD ID: 705
Number of entries in BioLiP: 2
Chemical formula: C28 H29 F N6 O6
InChI: InChI=1S/C28H29FN6O6/c1-2-9-30-25-21-26(33-13-32-25)35(14-34-21)28-24(39)23(38)20(41-28)4-3-10-31-27(40)18-11-16(12-19(36)22(18)37)15-5-7-17(29)8-6-15/h3-8,11-14,20,23-24,28,36-39H,2,9-10H2,1H3,(H,31,40)(H,30,32,33)/b4-3+/t20-,23-,24-,28-/m1/s1
InChIKey: ZTSZMLSDNBUFMA-WIRSHZJASA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCNc1ncnc2n(cnc12)[C@@H]3O[C@H](/C=C/CNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0CCCNc1c2c(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
ACDLabs 10.04Fc1ccc(cc1)c2cc(c(O)c(O)c2)C(=O)NC/C=C/C5OC(n4cnc3c(ncnc34)NCCC)C(O)C5O
OpenEye OEToolkits 1.5.0CCCNc1c2c(ncn1)n(cn2)C3C(C(C(O3)C=CCNC(=O)c4cc(cc(c4O)O)c5ccc(cc5)F)O)O
CACTVS 3.341CCCNc1ncnc2n(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-propylaminopurin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide
ZINC: ZINC000058639063
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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