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BioLiP

PDB CCD ID: MAO
Number of entries in BioLiP: 2
Chemical formula: C13 H21 N7 O4
InChI: InChI=1S/C13H21N7O4/c1-19(2-3-23-15)4-7-9(21)10(22)13(24-7)20-6-18-8-11(14)16-5-17-12(8)20/h5-7,9-10,13,21-22H,2-4,15H2,1H3,(H2,14,16,17)/t7-,9-,10-,13-/m1/s1
InChIKey: PPIPUCUVJJZYEK-QYVSTXNMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(CCON)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
OpenEye OEToolkits 1.5.0C[N@@](CCON)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.341CN(CCON)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
ACDLabs 10.04n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CN(CCON)C)N
CACTVS 3.341CN(CCON)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
Name:5'-DEOXY-5'-[N-METHYL-N-(2-AMINOOXYETHYL) AMINO]ADENOSINE
ChEMBL: CHEMBL461780
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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