SEQ2FUN

BioLiP

PDB CCD ID: A1IC5
Number of entries in BioLiP: 1
Chemical formula: C20 H34 N8 O5
InChI: InChI=1S/C20H34N8O5/c1-2-3-11(21)4-6-27(7-5-12(22)20(31)32)8-13-15(29)16(30)19(33-13)28-10-26-14-17(23)24-9-25-18(14)28/h9-13,15-16,19,29-30H,2-8,21-22H2,1H3,(H,31,32)(H2,23,24,25)/t11-,12-,13-,15+,16+,19?/m0/s1
InChIKey: CVZJWTGASWYLLH-MUQIURABSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC[C@@H](CCN(CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N
CACTVS 3.385CCC[C@H](N)CCN(CC[C@H](N)C(O)=O)C[C@@H]1O[C@@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.7CCCC(CCN(CCC(C(=O)O)N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N
CACTVS 3.385CCC[CH](N)CCN(CC[CH](N)C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
Name:(2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[(3~{S})-3-azanylhexyl]amino]-2-azanyl-butanoic acid
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).