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BioLiP

PDB CCD ID: ZJS
Number of entries in BioLiP: 0
Chemical formula: C15 H22 N5 O7 P
InChI: InChI=1S/C15H22N5O7P/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,16,17,18)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1
InChIKey: DUISZFLWBAPRBR-SDBHATRESA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C/C(C)=C\CNc1ncnc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O
OpenEye OEToolkits 2.0.7CC(=CCNc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)C
CACTVS 3.385CC(C)=CCNc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.385CC(C)=CCNc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.7CC(=CCNc1c2c(ncn1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)C
Name:N-(3-methylbut-2-en-1-yl)adenosine 5'-(dihydrogen phosphate)
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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