SEQ2FUN

BioLiP

PDB CCD ID: HXB
Number of entries in BioLiP: 1
Chemical formula: C11 H19 N2 O14 P3
InChI: InChI=1S/C11H19N2O14P3/c1-6-4-13(10(16)12-9(6)15)8-3-7(14)11(2,25-8)5-24-29(20,21)27-30(22,23)26-28(17,18)19/h4,7-8,14H,3,5H2,1-2H3,(H,20,21)(H,22,23)(H,12,15,16)(H2,17,18,19)/t7-,8+,11+/m0/s1
InChIKey: IUVOCYKHODEDJI-VAOFZXAKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC1=CN(C(=O)NC1=O)C2CC(C(O2)(C)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2(OC(N1C(=O)NC(=O)C(=C1)C)CC2O)C
CACTVS 3.370CC1=CN([CH]2C[CH](O)[C](C)(CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
CACTVS 3.370CC1=CN([C@H]2C[C@H](O)[C@@](C)(CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
OpenEye OEToolkits 1.7.0CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@@](O2)(C)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O
Name:4'-methylthymidine 5'-(tetrahydrogen triphosphate)
ZINC: ZINC000058650421
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).