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BioLiP

PDB CCD ID: M8M
Number of entries in BioLiP: 2
Chemical formula: C14 H23 N7 O4
InChI: InChI=1S/C14H23N7O4/c1-7-19-9-12(15)17-6-18-13(9)21(7)14-11(23)10(22)8(25-14)5-20(2)3-4-24-16/h6,8,10-11,14,22-23H,3-5,16H2,1-2H3,(H2,15,17,18)/t8-,10-,11-,14-/m1/s1
InChIKey: MIGFZONTOHGZMB-IDTAVKCVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)C[N@@](C)CCON)O)O)N
CACTVS 3.341CN(CCON)C[CH]1O[CH]([CH](O)[CH]1O)n2c(C)nc3c(N)ncnc23
OpenEye OEToolkits 1.5.0Cc1nc2c(ncnc2n1C3C(C(C(O3)CN(C)CCON)O)O)N
CACTVS 3.341CN(CCON)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(C)nc3c(N)ncnc23
ACDLabs 10.04n2c1c(ncnc1n(c2C)C3OC(C(O)C3O)CN(CCON)C)N
Name:5'-{[2-(aminooxy)ethyl](methyl)amino}-5'-deoxy-8-methyladenosine
ChEMBL: CHEMBL1187584
ZINC: ZINC000040379157
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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