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BioLiP

PDB CCD ID: N8M
Number of entries in BioLiP: 2
Chemical formula: C13 H20 N6 O3
InChI: InChI=1S/C13H20N6O3/c1-6-17-8-11(14)15-5-16-12(8)19(6)13-10(21)9(20)7(22-13)4-18(2)3/h5,7,9-10,13,20-21H,4H2,1-3H3,(H2,14,15,16)/t7-,9-,10-,13-/m1/s1
InChIKey: BDRUNDKEQQVJJG-QYVSTXNMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CN(C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(C)nc3c(N)ncnc23
OpenEye OEToolkits 1.5.0Cc1nc2c(ncnc2n1C3C(C(C(O3)CN(C)C)O)O)N
OpenEye OEToolkits 1.5.0Cc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CN(C)C)O)O)N
CACTVS 3.341CN(C)C[CH]1O[CH]([CH](O)[CH]1O)n2c(C)nc3c(N)ncnc23
ACDLabs 10.04n2c1c(ncnc1n(c2C)C3OC(C(O)C3O)CN(C)C)N
Name:5'-deoxy-5'-(dimethylamino)-8-methyladenosine
ChEMBL: CHEMBL516214
ZINC: ZINC000040406101
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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