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BioLiP

PDB CCD ID: 76L
Number of entries in BioLiP: 1
Chemical formula: C18 H31 N7 O6
InChI: InChI=1S/C18H29N7O6/c1-8(26)5-21-9(2-3-10(19)18(29)30)4-11-13(27)14(28)17(31-11)25-7-24-12-15(20)22-6-23-16(12)25/h6-11,13-14,17,21,26-28H,2-5,19H2,1H3,(H,29,30)(H2,20,22,23)/p+2/t8-,9+,10-,11-,13-,14-,17-/m1/s1
InChIKey: OTZLYSCRIUWVSV-LZABMDAUSA-P
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C[NH2+]C(CCC(C(=O)O)[NH3+])CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)O
OpenEye OEToolkits 2.0.6C[C@H](C[NH2+][C@@H](CC[C@H](C(=O)O)[NH3+])C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)O
CACTVS 3.385C[CH](O)C[NH2+][CH](CC[CH]([NH3+])C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
CACTVS 3.385C[C@@H](O)C[NH2+][C@@H](CC[C@@H]([NH3+])C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
Name:[(2~{S},5~{R})-1-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-5-azaniumyl-6-oxidanyl-6-oxidanylidene-hexan-2-yl]-[(2~{R})-2-oxidanylpropyl]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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