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BioLiP

PDB CCD ID: SDU
Number of entries in BioLiP: 1
Chemical formula: C18 H28 N8 O5
InChI: InChI=1S/C18H28N8O5/c19-10(18(29)30)2-4-25(9-1-3-21-5-9)6-11-13(27)14(28)17(31-11)26-8-24-12-15(20)22-7-23-16(12)26/h7-11,13-14,17,21,27-28H,1-6,19H2,(H,29,30)(H2,20,22,23)/t9-,10-,11+,13+,14+,17+/m0/s1
InChIKey: TZJIJYUFASCLJJ-GTAFEMJLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCC(C(=O)O)N)C4CCNC4)O)O)N
CACTVS 3.385N[C@@H](CCN(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)[C@H]4CCNC4)C(O)=O
CACTVS 3.385N[CH](CCN(C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)[CH]4CCNC4)C(O)=O
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CN(CC[C@@H](C(=O)O)N)[C@H]4CCNC4)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~{S})-pyrrolidin-3-yl]amino]-2-azanyl-butanoic acid
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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