SEQ2FUN

BioLiP

PDB CCD ID: H3I
Number of entries in BioLiP: 1
Chemical formula: C20 H24 N12 O6
InChI: InChI=1S/C20H24N12O6/c21-8(19(35)36)1-2-31(20(37)30-16-11-15(25-4-23-11)26-6-27-16)3-9-12(33)13(34)18(38-9)32-7-29-10-14(22)24-5-28-17(10)32/h4-9,12-13,18,33-34H,1-3,21H2,(H,35,36)(H2,22,24,28)(H2,23,25,26,27,30,37)/t8-,9+,12-,13?,18+/m0/s1
InChIKey: OORXHLVXCSLOBF-WXSQNYJTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1[nH]c2c(n1)ncnc2NC(=O)N(CCC(C(=O)O)N)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O
CACTVS 3.385N[CH](CCN(C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(=O)Nc4ncnc5nc[nH]c45)C(O)=O
CACTVS 3.385N[C@@H](CCN(C[C@H]1O[C@H]([C@@H](O)[C@H]1O)n2cnc3c(N)ncnc23)C(=O)Nc4ncnc5nc[nH]c45)C(O)=O
OpenEye OEToolkits 2.0.7c1[nH]c2c(n1)ncnc2NC(=O)N(CC[C@@H](C(=O)O)N)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O
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-(7~{H}-purin-6-ylcarbamoyl)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).