HXB

4'-methylthymidine 5'-(tetrahydrogen triphosphate)

Created:	2010-03-31
Last modified:	2011-06-04

Find Related PDB Entry
1 entries where HXB is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	3
Bond Count	50
Aromatic Bond Count	0

2D diagram of HXB

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	4'-methylthymidine 5'-(tetrahydrogen triphosphate)
Systematic Name (OpenEye OEToolkits)	[hydroxy-[[(2R,3S,5R)-3-hydroxy-2-methyl-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
Formula	C₁₁ H₁₉ N₂ O₁₄ P₃
Molecular Weight	496.195
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2(OC(N1C(=O)NC(=O)C(=C1)C)CC2O)C
SMILES	CACTVS	3.370	CC1=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
SMILES	OpenEye OEToolkits	1.7.0	CC1=CN(C(=O)NC1=O)C2CC(C(O2)(C)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
Canonical SMILES	CACTVS	3.370	CC1=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
Canonical SMILES	OpenEye OEToolkits	1.7.0	CC1=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
InChI	InChI	1.03	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	InChI	1.03	IUVOCYKHODEDJI-VAOFZXAKSA-N

Related Resource References

Resource Name	Reference
PubChem	15509532

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.