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BioLiP

PDB CCD ID: Q3V
Number of entries in BioLiP: 2
Chemical formula: C15 H21 N5 O5
InChI: InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1
InChIKey: GOSWTRUMMSCNCW-HNNGNKQASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(/CO)=C\CNc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
CACTVS 3.385CC(CO)=CCNc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
ACDLabs 12.01C/C(CO)=C\CNc1ncnc2c1ncn2C1OC(CO)C(O)C1O
OpenEye OEToolkits 2.0.7CC(=CCNc1c2c(ncn1)n(cn2)C3C(C(C(O3)CO)O)O)CO
OpenEye OEToolkits 2.0.7C/C(=C\CNc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)/CO
Name:N-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]adenosine
ZINC: ZINC000004521935
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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