SEQ2FUN

BioLiP

PDB CCD ID: A1EL8
Number of entries in BioLiP: 3
Chemical formula: C11 H13 N2 O9 P S
InChI: InChI=1S/C11H13N2O9PS/c14-7-6(1-21-23(18,19)20)22-10(8(7)15)13-5-3-24-2-4(5)9(16)12-11(13)17/h2-3,6-8,10,14-15H,1H2,(H,12,16,17)(H2,18,19,20)/t6-,7-,8-,10-/m1/s1
InChIKey: TXOBYKIAUSPDRX-FDDDBJFASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c2c(cs1)N(C(=O)NC2=O)C3C(C(C(O3)COP(=O)(O)O)O)O
OpenEye OEToolkits 2.0.7c1c2c(cs1)N(C(=O)NC2=O)[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)c3cscc23
CACTVS 3.385O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C(=O)NC(=O)c3cscc23
Name:[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)thieno[3,4-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).