SEQ2FUN

BioLiP

PDB CCD ID: OIQ
Number of entries in BioLiP: 0
Chemical formula: C14 H22 N5 O8 P
InChI: InChI=1S/C14H22N5O8P/c1-7-4-18(13(22)17-10(7)21)11-8-9(20)14(27-11,6-26-28(23,24)25)5-19(8)12(15-2)16-3/h4,8-9,11,20H,5-6H2,1-3H3,(H,15,16)(H,17,21,22)(H2,23,24,25)/t8-,9+,11-,14-/m1/s1
InChIKey: UBEWFRLVLLXNDH-SZRLZVLASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=NC)N1C[C]2(CO[P](O)(O)=O)O[CH]([CH]1[CH]2O)N3C=C(C)C(=O)NC3=O
CACTVS 3.385CNC(=NC)N1C[C@]2(CO[P](O)(O)=O)O[C@H]([C@H]1[C@@H]2O)N3C=C(C)C(=O)NC3=O
OpenEye OEToolkits 2.0.7CC1=CN(C(=O)NC1=O)C2C3C(C(O2)(CN3C(=NC)NC)COP(=O)(O)O)O
OpenEye OEToolkits 2.0.7CC1=CN(C(=O)NC1=O)[C@H]2[C@H]3[C@@H]([C@@](O2)(CN3/C(=N/C)/NC)COP(=O)(O)O)O
Name:[(1R,3R,4R,7S)-5-[(E)-N,N'-dimethylcarbamimidoyl]-3-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-7-oxidanyl-2-oxa-5-azabicyclo[2.2.1]heptan-1-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).