SEQ2FUN

BioLiP

PDB CCD ID: V8H
Number of entries in BioLiP: 1
Chemical formula: C16 H26 N2 O15 P2
InChI: InChI=1S/C16H26N2O15P2/c17-14(23)7-2-1-3-18(4-7)15-12(21)10(19)8(31-15)5-29-34(25,26)33-35(27,28)30-6-9-11(20)13(22)16(24)32-9/h1,3-4,8-13,15-16,19-22,24H,2,5-6H2,(H2,17,23)(H,25,26)(H,27,28)/t8-,9-,10-,11-,12-,13-,15-,16-/m1/s1
InChIKey: CORMEBAPIXUNEL-UDOSWUQBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH](O)[CH](O)[CH]3O)[CH](O)[CH]2O
CACTVS 3.385NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O
OpenEye OEToolkits 2.0.7C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)O)O)O)O)O
OpenEye OEToolkits 2.0.7C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)O)O)O)O)O
Name:[[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonyl-4~{H}-pyridin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl hydrogen 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).