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BioLiP

PDB CCD ID: 5J9
Number of entries in BioLiP: 1
Chemical formula: C17 H19 N11 O4
InChI: InChI=1S/C17H19N11O4/c18-10-1-2-26(17(31)23-10)3-8-4-28(25-24-8)12-9(5-29)32-16(13(12)30)27-7-22-11-14(19)20-6-21-15(11)27/h1-2,4,6-7,9,12-13,16,29-30H,3,5H2,(H2,18,23,31)(H2,19,20,21)/t9-,12-,13-,16-/m1/s1
InChIKey: RYUXRYKLIYXCJZ-RVXWVPLUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1c(nnn1C2C(OC(C2O)n3cnc4c3ncnc4N)CO)CN5C=CC(=NC5=O)N
OpenEye OEToolkits 1.9.2c1c(nnn1[C@@H]2[C@H](O[C@H]([C@@H]2O)n3cnc4c3ncnc4N)CO)CN5C=CC(=NC5=O)N
ACDLabs 12.01c12c(c(N)ncn1)ncn2C5C(C(n4cc(CN3C(=O)N=C(C=C3)N)nn4)C(O5)CO)O
CACTVS 3.385NC1=NC(=O)N(Cc2cn(nn2)[CH]3[CH](O)[CH](O[CH]3CO)n4cnc5c(N)ncnc45)C=C1
CACTVS 3.385NC1=NC(=O)N(Cc2cn(nn2)[C@H]3[C@@H](O)[C@@H](O[C@@H]3CO)n4cnc5c(N)ncnc45)C=C1
Name:3'-{4-[(4-amino-2-oxopyrimidin-1(2H)-yl)methyl]-1H-1,2,3-triazol-1-yl}-3'-deoxyadenosine
ZINC: ZINC000263621013
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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