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BioLiP

PDB CCD ID: 3NZ
Number of entries in BioLiP: 1
Chemical formula: C20 H25 N7 O5
InChI: InChI=1S/C20H25N7O5/c1-31-11-4-2-10(3-5-11)6-12(21)19(30)26-14-13(7-28)32-20(16(14)29)27-9-25-15-17(22)23-8-24-18(15)27/h2-5,8-9,12-14,16,20,28-29H,6-7,21H2,1H3,(H,26,30)(H2,22,23,24)/t12-,13+,14+,16+,20+/m0/s1
InChIKey: FEUXXQHFLIJGOX-GJIZYBQMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(C[CH](N)C(=O)N[CH]2[CH](O)[CH](O[CH]2CO)n3cnc4c(N)ncnc34)cc1
ACDLabs 12.01O=C(NC3C(OC(n2cnc1c(ncnc12)N)C3O)CO)C(N)Cc4ccc(OC)cc4
OpenEye OEToolkits 1.7.6COc1ccc(cc1)CC(C(=O)NC2C(OC(C2O)n3cnc4c3ncnc4N)CO)N
OpenEye OEToolkits 1.7.6COc1ccc(cc1)C[C@@H](C(=O)N[C@@H]2[C@H](O[C@H]([C@@H]2O)n3cnc4c3ncnc4N)CO)N
CACTVS 3.385COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO)n3cnc4c(N)ncnc34)cc1
Name:3'-deoxy-3'-[(O-methyl-L-tyrosyl)amino]adenosine
ZINC: ZINC000098208462
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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