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BioLiP

PDB CCD ID: 765
Number of entries in BioLiP: 4
Chemical formula: C16 H24 N7 O5
InChI: InChI=1S/C16H23N7O5/c17-8(16(26)27)1-2-23(3-4-23)5-9-11(24)12(25)15(28-9)22-7-21-10-13(18)19-6-20-14(10)22/h6-9,11-12,15,24-25H,1-5,17H2,(H2-,18,19,20,26,27)/p+1/t8-,9+,11+,12+,15+/m0/s1
InChIKey: RSBBIDHMRYRIDJ-OPYVMVOTSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385N[C@@H](CC[N+]1(CC1)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(O)=O
OpenEye OEToolkits 2.0.4c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C[N+]4(CC4)CCC(C(=O)O)N)O)O)N
OpenEye OEToolkits 2.0.4c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C[N+]4(CC4)CC[C@@H](C(=O)O)N)O)O)N
ACDLabs 12.01C(CC(C(O)=O)N)[N+]4(CC1C(O)C(O)C(O1)n3c2ncnc(c2nc3)N)CC4
CACTVS 3.385N[CH](CC[N+]1(CC1)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C(O)=O
Name:5'-{1-[(3S)-3-amino-3-carboxypropyl]aziridin-1-ium-1-yl}-5'-deoxyadenosine
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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