SEQ2FUN

BioLiP

PDB CCD ID: 7K8
Number of entries in BioLiP: 4
Chemical formula: C9 H16 N3 O8 P
InChI: InChI=1S/C9H16N3O8P/c13-5-3-8(20-6(5)4-19-21(16,17)18)12-2-1-7(11-15)10-9(12)14/h5-6,8,13,15H,1-4H2,(H,10,11,14)(H2,16,17,18)/t5-,6+,8+/m0/s1
InChIKey: BXCKTJBMNGLVHU-SHYZEUOFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C\1CN(C(=O)N/C1=N/O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O
OpenEye OEToolkits 2.0.6C1CN(C(=O)NC1=NO)C2CC(C(O2)COP(=O)(O)O)O
CACTVS 3.385ON=C1CCN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N1
CACTVS 3.385O\N=C\1CCN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N\1
Name:[(2~{R},3~{S},5~{R})-5-[(4~{E})-4-hydroxyimino-2-oxidanylidene-1,3-diazinan-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).