SEQ2FUN

BioLiP

PDB CCD ID: O8M
Number of entries in BioLiP: 2
Chemical formula: C14 H21 N7 O4
InChI: InChI=1S/C14H21N7O4/c1-6-19-9-12(16)17-5-18-13(9)21(6)14-11(24)10(23)7(25-14)3-20(2)4-8(15)22/h5,7,10-11,14,23-24H,3-4H2,1-2H3,(H2,15,22)(H2,16,17,18)/t7-,10-,11-,14-/m1/s1
InChIKey: IRWBMXVMEDHEJW-FRJWGUMJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1nc2c(ncnc2n1C3C(C(C(O3)CN(C)CC(=O)N)O)O)N
OpenEye OEToolkits 1.5.0Cc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)C[N@@](C)CC(=O)N)O)O)N
CACTVS 3.341CN(C[CH]1O[CH]([CH](O)[CH]1O)n2c(C)nc3c(N)ncnc23)CC(N)=O
ACDLabs 10.04O=C(N)CN(C)CC3OC(n2c(nc1c(ncnc12)N)C)C(O)C3O
CACTVS 3.341CN(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(C)nc3c(N)ncnc23)CC(N)=O
Name:2-[{[(2R,3S,4R,5R)-5-(6-amino-8-methyl-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(methyl)amino]acetamide;
5'-[(carboxamidomethyl)methylamino]-5'-deoxy-8-methyladenosine
ChEMBL: CHEMBL460913
ZINC: ZINC000040393278
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).