SEQ2FUN

BioLiP

PDB CCD ID: 9L3
Number of entries in BioLiP: 1
Chemical formula: C10 H17 N3 O6 P
InChI: InChI=1S/C10H16N3O6P/c1-6-3-13(5-12-10(6)11)9-2-7(14)8(19-9)4-18-20(15,16)17/h3,5,7-9,11,14H,2,4H2,1H3,(H2,15,16,17)/p+1/t7-,8+,9+/m0/s1
InChIKey: RJJVNUWWHKQVPB-DJLDLDEBSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1c[n+](cnc1N)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2
OpenEye OEToolkits 2.0.6Cc1c[n+](cnc1N)C2CC(C(O2)COP(=O)(O)O)O
OpenEye OEToolkits 2.0.6Cc1c[n+](cnc1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O
CACTVS 3.385Cc1c[n+](cnc1N)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2
Name:[(2R,3S,5R)-5-(4-azanyl-5-methyl-pyrimidin-1-ium-1-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).