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BioLiP

PDB CCD ID: 76K
Number of entries in BioLiP: 1
Chemical formula: C18 H31 N7 O6
InChI: InChI=1S/C18H29N7O6/c19-10(18(29)30)3-2-9(21-4-1-5-26)6-11-13(27)14(28)17(31-11)25-8-24-12-15(20)22-7-23-16(12)25/h7-11,13-14,17,21,26-28H,1-6,19H2,(H,29,30)(H2,20,22,23)/p+2/t9-,10+,11+,13+,14+,17+/m0/s1
InChIKey: UXRCPBKKSMEZKD-BRZDOZMNSA-P
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](C[CH](CC[CH]([NH3+])C(O)=O)[NH2+]CCCO)[CH](O)[CH]3O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](C[C@H](CC[C@@H]([NH3+])C(O)=O)[NH2+]CCCO)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.5c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CC(CCC(C(=O)O)[NH3+])[NH2+]CCCO)O)O)N
OpenEye OEToolkits 2.0.5c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C[C@H](CC[C@H](C(=O)O)[NH3+])[NH2+]CCCO)O)O)N
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]-(3-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)(download the PDF file).
  • 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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