B2E

(6-hydroxy-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)glycine

Created:	2017-09-06
Last modified:	2017-10-18

Find Related PDB Entry
1 entries where B2E 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	29
Chiral Atom Count	0
Bond Count	29
Aromatic Bond Count	0

2D diagram of B2E

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(6-hydroxy-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)glycine
Systematic Name (OpenEye OEToolkits)	2-[[1,3-dimethyl-4-oxidanyl-2,6-bis(oxidanylidene)pyrimidin-5-yl]carbonylamino]ethanoic acid
Formula	C₉ H₁₁ N₃ O₆
Molecular Weight	257.2
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CN1C(=C(C(=O)NCC(O)=O)C(=O)N(C)C1=O)O
SMILES	OpenEye OEToolkits	2.0.6	CN1C(=C(C(=O)N(C1=O)C)C(=O)NCC(=O)O)O
Canonical SMILES	CACTVS	3.385	CN1C(=C(C(=O)NCC(O)=O)C(=O)N(C)C1=O)O
Canonical SMILES	OpenEye OEToolkits	2.0.6	CN1C(=C(C(=O)N(C1=O)C)C(=O)NCC(=O)O)O
InChI	InChI	1.03	InChI=1S/C9H11N3O6/c1-11-7(16)5(6(15)10-3-4(13)14)8(17)12(2)9(11)18/h16H,3H2,1-2H3,(H,10,15)(H,13,14)
InChIKey	InChI	1.03	FFGCBWXERBBRBA-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	131700132

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.