SEQ2FUN

BioLiP

PDB CCD ID: A1EY1
Number of entries in BioLiP: 3
Chemical formula: C11 H13 N2 O9 P S
InChI: InChI=1S/C11H13N2O9PS/c14-6-5(3-21-23(18,19)20)22-9(7(6)15)13-10-4(1-2-24-10)8(16)12-11(13)17/h1-2,5-7,9,14-15H,3H2,(H,12,16,17)(H2,18,19,20)/t5-,6-,7-,9-/m1/s1
InChIKey: WTJWLDXEEZVLGX-JXOAFFINSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1csc2c1C(=O)NC(=O)N2C3C(C(C(O3)COP(=O)(O)O)O)O
OpenEye OEToolkits 2.0.7c1csc2c1C(=O)NC(=O)N2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O
CACTVS 3.385O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C(=O)NC(=O)c3ccsc23
CACTVS 3.385O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C(=O)NC(=O)c3ccsc23
Name:[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)thieno[2,3-d]pyrimidin-1-yl]-3,4-bis(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).