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BioLiP

PDB CCD ID: LHD
Number of entries in BioLiP: 4
Chemical formula: C18 H26 N9 O5
InChI: InChI=1S/C18H25N9O5/c1-31-8-26-5-9(14(19)25-18(26)30)4-21-3-2-10-12(28)13(29)17(32-10)27-7-24-11-15(20)22-6-23-16(11)27/h5-7,10,12-13,17,21,28-29H,2-4,8H2,1H3,(H2,19,25,30)(H2,20,22,23)/p+1/t10-,12-,13-,17-/m1/s1
InChIKey: YHTQXGJBVFZAQM-CNEMSGBDSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COCN1C=C(C(=NC1=O)N)C[NH2+]CC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
CACTVS 3.385COCN1C=C(C[NH2+]CC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C(=NC1=O)N
OpenEye OEToolkits 2.0.6COCN1C=C(C(=NC1=O)N)C[NH2+]CCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
CACTVS 3.385COCN1C=C(C[NH2+]CC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(=NC1=O)N
Name:2-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]ethyl-[[4-azanyl-1-(methoxymethyl)-2-oxidanylidene-pyrimidin-5-yl]methyl]azanium
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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