SEQ2FUN

BioLiP

PDB CCD ID: A1IC8
Number of entries in BioLiP: 1
Chemical formula: C18 H30 N8 O5
InChI: InChI=1S/C18H30N8O5/c1-9(19)2-4-25(5-3-10(20)18(29)30)6-11-13(27)14(28)17(31-11)26-8-24-12-15(21)22-7-23-16(12)26/h7-11,13-14,17,27-28H,2-6,19-20H2,1H3,(H,29,30)(H2,21,22,23)/t9-,10+,11-,13-,14-,17-/m1/s1
InChIKey: JCTIKIALCXLLSR-QGGMLDPDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[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 2.0.7C[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 3.385C[CH](N)CCN(CC[CH](N)C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.7CC(CCN(CCC(C(=O)O)N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N
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~{R})-3-azanylbutyl]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).