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BioLiP

PDB CCD ID: 50L
Number of entries in BioLiP: 0
Chemical formula: C10 H14 N5 O8 P
InChI: InChI=1S/C10H14N5O8P/c11-8-12-9-14(1-2-15(9)10(18)13-8)7-6(17)5(16)4(23-7)3-22-24(19,20)21/h1-2,4-7,16-17H,3H2,(H2,11,13,18)(H2,19,20,21)/t4-,5-,6-,7-/m1/s1
InChIKey: PHYKWIBWRMBPJM-DBRKOABJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C1=CN2C(=NC(=NC2=O)N)N1C3C(C(C(O3)COP(=O)(O)O)O)O
OpenEye OEToolkits 2.0.7C1=CN2C(=NC(=NC2=O)N)N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O
ACDLabs 12.01O=P(O)(O)OCC1OC(N2C=CN3C(=O)N=C(N)N=C32)C(O)C1O
CACTVS 3.385NC1=NC(=O)N2C=CN([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)C2=N1
CACTVS 3.385NC1=NC(=O)N2C=CN([CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)C2=N1
Name:(5S)-2-amino-8-(5-O-phosphono-beta-D-ribofuranosyl)imidazo[1,2-a][1,3,5]triazin-4(8H)-one
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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