SEQ2FUN

BioLiP

PDB CCD ID: KY8
Number of entries in BioLiP: 4
Chemical formula: C20 H30 N10 O3
InChI: InChI=1S/C20H30N10O3/c21-4-1-8-29(9-3-7-25-20-23-5-2-6-24-20)10-13-15(31)16(32)19(33-13)30-12-28-14-17(22)26-11-27-18(14)30/h2,5-6,11-13,15-16,19,31-32H,1,3-4,7-10,21H2,(H2,22,26,27)(H,23,24,25)/t13-,15-,16-,19-/m1/s1
InChIKey: WJNNCQSJBOESHI-NVQRDWNXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cnc(nc1)NCCCN(CCCN)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
CACTVS 3.385NCCCN(CCCNc1ncccn1)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34
CACTVS 3.385NCCCN(CCCNc1ncccn1)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34
OpenEye OEToolkits 2.0.7c1cnc(nc1)NCCCN(CCCN)CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
Name:(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-azanylpropyl-[3-(pyrimidin-2-ylamino)propyl]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).