SEQ2FUN

BioLiP

PDB CCD ID: K2H
Number of entries in BioLiP: 1
Chemical formula: C19 H21 N11 O3
InChI: InChI=1S/C19H21N11O3/c1-29(4-2-3-10-27-11-15(20)22-6-24-17(11)28-10)5-9-13(31)14(32)19(33-9)30-8-26-12-16(21)23-7-25-18(12)30/h6-9,13-14,19,31-32H,4-5H2,1H3,(H2,21,23,25)(H3,20,22,24,27,28)/t9-,13-,14-,19-/m1/s1
InChIKey: MNFDLXSVTTXDGC-NBKUUXFISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(CC#Cc1[nH]c2c(n1)c(ncn2)N)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O
CACTVS 3.385CN(CC#Cc1[nH]c2ncnc(N)c2n1)C[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45
CACTVS 3.385CN(CC#Cc1[nH]c2ncnc(N)c2n1)C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45
OpenEye OEToolkits 2.0.7CN(CC#Cc1[nH]c2c(n1)c(ncn2)N)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O
Name:(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-(6-azanyl-9~{H}-purin-8-yl)prop-2-ynyl-methyl-amino]methyl]oxolane-3,4-diol
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).