SEQ2FUN

BioLiP

PDB CCD ID: FDV
Number of entries in BioLiP: 1
Chemical formula: C12 H21 N2 O13 P3
InChI: InChI=1S/C12H21N2O13P3/c1-6-4-14(12(17)13-11(6)16)10-3-8(15)9(26-10)5-25-30(23,24)27-29(21,22)7(2)28(18,19)20/h4,7-10,15H,3,5H2,1-2H3,(H,21,22)(H,23,24)(H,13,16,17)(H2,18,19,20)/t7-,8-,9+,10+/m0/s1
InChIKey: UWVKVMOYWXUGRK-AXTSPUMRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]([P](O)(O)=O)[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH](C[CH]1O)N2C=C(C)C(=O)NC2=O
CACTVS 3.385C[C@@H]([P](O)(O)=O)[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(C)C(=O)NC2=O
ACDLabs 12.01N1(C=C(C(NC1=O)=O)C)C2OC(C(C2)O)COP(=O)(O)OP(O)(C(P(=O)(O)O)C)=O
OpenEye OEToolkits 2.0.6CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(C(C)P(=O)(O)O)O)O
OpenEye OEToolkits 2.0.6CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)([C@@H](C)P(=O)(O)O)O)O
Name:5'-O-[(R)-hydroxy({(R)-hydroxy[(1S)-1-phosphonoethyl]phosphoryl}oxy)phosphoryl]thymidine
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).