SEQ2FUN

BioLiP

PDB CCD ID: M8E
Number of entries in BioLiP: 2
Chemical formula: C17 H27 N7 O4
InChI: InChI=1S/C17H27N7O4/c1-3-11-22-12-15(18)20-9-21-16(12)24(11)17-14(26)13(25)10(28-17)8-23(2)6-4-5-7-27-19/h3,9-10,13-14,17,25-26H,1,4-8,19H2,2H3,(H2,18,20,21)/t10-,13-,14-,17-/m1/s1
InChIKey: XUKYGMIDWKBMIW-IWCJZZDYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(CCCCON)CC1C(C(C(O1)n2c(nc3c2ncnc3N)C=C)O)O
OpenEye OEToolkits 1.5.0C[N@@](CCCCON)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2c(nc3c2ncnc3N)C=C)O)O
ACDLabs 10.04n2c1c(ncnc1n(c2\C=C)C3OC(C(O)C3O)CN(CCCCON)C)N
CACTVS 3.341CN(CCCCON)C[CH]1O[CH]([CH](O)[CH]1O)n2c(C=C)nc3c(N)ncnc23
CACTVS 3.341CN(CCCCON)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(C=C)nc3c(N)ncnc23
Name:5'-{[4-(aminooxy)butyl](methyl)amino}-5'-deoxy-8-ethenyladenosine
DrugBank: DB08163
ZINC: ZINC000053683388
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).