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BioLiP

PDB CCD ID: 9ZA
Number of entries in BioLiP: 1
Chemical formula: C14 H21 N6 O8 P
InChI: InChI=1S/C14H21N6O8P/c1-6(14(23)26-2)19-29(24,25)27-3-7-9(21)10(22)13(28-7)20-5-18-8-11(15)16-4-17-12(8)20/h4-7,9-10,13,21-22H,3H2,1-2H3,(H2,15,16,17)(H2,19,24,25)/t6-,7+,9+,10+,13+/m0/s1
InChIKey: KHSIAISBDZSYJB-WFMPWKQPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C(=O)OC)NP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.385COC(=O)[C@H](C)N[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.6C[C@@H](C(=O)OC)NP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.385COC(=O)[CH](C)N[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
ACDLabs 12.01OP(=O)(OCC1C(O)C(O)C(O1)n3c2ncnc(c2nc3)N)NC(C(OC)=O)C
Name:[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[(2~{S})-1-methoxy-1-oxidanylidene-propan-2-yl]phosphonamidic 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).
  • 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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