SEQ2FUN

BioLiP

PDB CCD ID: ZIR
Number of entries in BioLiP: 3
Chemical formula: C15 H21 N5 O4
InChI: InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1
InChIKey: USVMJSALORZVDV-SDBHATRESA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(C)=CCNc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
ACDLabs 12.01n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)NC\C=C(/C)C
OpenEye OEToolkits 1.7.2CC(=CCNc1c2c(ncn1)n(cn2)C3C(C(C(O3)CO)O)O)C
OpenEye OEToolkits 1.7.2CC(=CCNc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C
CACTVS 3.370CC(C)=CCNc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
Name:N-(3-methylbut-2-en-1-yl)adenosine
ChEMBL: CHEMBL452867
DrugBank: DB11933
ZINC: ZINC000000057125
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).