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BioLiP

PDB CCD ID: 1WA
Number of entries in BioLiP: 0
Chemical formula: C10 H16 N5 O7 P
InChI: InChI=1S/C10H14N5O7P/c11-8-12-9-14(1-2-15(9)10(17)13-8)7-3-5(16)6(22-7)4-21-23(18,19)20/h1-2,5-7,16H,3-4H2,(H4,11,13,17,18,19,20)/p+2/t5-,6+,7+/m0/s1
InChIKey: ZQGLFPASUDBGAQ-RRKCRQDMSA-P
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1c[n+]-2c(nc([nH]c2[n+]1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N)O
CACTVS 3.385Nc1[nH]c2[n+](cc[n+]2c(O)n1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3
ACDLabs 12.01O=P(O)(O)OCC3OC([n+]2c1NC(=NC(O)=[n+]1cc2)N)CC3O
OpenEye OEToolkits 1.7.6c1c[n+]-2c(nc([nH]c2[n+]1C3CC(C(O3)COP(=O)(O)O)O)N)O
CACTVS 3.385Nc1[nH]c2[n+](cc[n+]2c(O)n1)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3
Name:2-amino-8-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4-hydroxy-1H-imidazo[1,2-a][1,3,5]triazine-5,8-diium
ZINC: ZINC000263621352
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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