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BioLiP

PDB CCD ID: 37H
Number of entries in BioLiP: 1
Chemical formula: C17 H27 N9 O5
InChI: InChI=1S/C17H27N9O5/c18-8(16(29)30)2-1-7(4-22-17(20)21)3-9-11(27)12(28)15(31-9)26-6-25-10-13(19)23-5-24-14(10)26/h5-9,11-12,15,27-28H,1-4,18H2,(H,29,30)(H2,19,23,24)(H4,20,21,22)/t7-,8-,9+,11+,12+,15+/m0/s1
InChIKey: PRQKNHVENSAKGM-TVDBPQCTSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)C(N)CCC(CNC(=[N@H])N)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CC(CCC(C(=O)O)N)CNC(=N)N)O)O)N
CACTVS 3.385N[C@@H](CC[C@H](CNC(N)=N)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 1.7.6[H]/N=C(/N)\NC[C@@H](CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.385N[CH](CC[CH](CNC(N)=N)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
Name:(5S)-5-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}-N~6~-carbamimidoyl-L-lysine
ZINC: ZINC000098208403
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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