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BioLiP

PDB CCD ID: 72M
Number of entries in BioLiP: 1
Chemical formula: C27 H28 N6 O6
InChI: InChI=1S/C27H28N6O6/c1-14-4-6-15(7-5-14)9-16-10-17(21(35)18(34)11-16)26(38)29-8-2-3-19-22(36)23(37)27(39-19)33-13-32-20-24(28)30-12-31-25(20)33/h2-7,10-13,19,22-23,27,34-37H,8-9H2,1H3,(H,29,38)(H2,28,30,31)/b3-2+/t19-,22-,23-,27-/m1/s1
InChIKey: FFSCJXJCNPYSCS-ZQIFPUEYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5Cc1ccc(cc1)Cc2cc(c(c(c2)O)O)C(=O)NCC=CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O
OpenEye OEToolkits 2.0.5Cc1ccc(cc1)Cc2cc(c(c(c2)O)O)C(=O)NC/C=C/[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O
CACTVS 3.385Cc1ccc(Cc2cc(O)c(O)c(c2)C(=O)NCC=C[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)cc1
CACTVS 3.385Cc1ccc(Cc2cc(O)c(O)c(c2)C(=O)NC\C=C\[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)cc1
Name:~{N}-[(~{E})-3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]prop-2-enyl]-5-[(4-methylphenyl)methyl]-2,3-bis(oxidanyl)benzamide
ZINC: ZINC000059996397
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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