2LJ

1-deoxy-1-({2,6-dioxo-5-[(E)-propylideneamino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol

Created:	2013-11-27
Last modified:	2024-09-27

Find Related PDB Entry
18 entries where 2LJ is covalently linked to polymer or other heterogen groups

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	42
Chiral Atom Count	3
Bond Count	42
Aromatic Bond Count	0

2D diagram of 2LJ

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	1-deoxy-1-({2,6-dioxo-5-[(E)-propylideneamino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol
Synonyms	5-(2-oxopropylideneamino)-6-D-ribitylaminouracil
Systematic Name (OpenEye OEToolkits)	5-[(~{E})-propylideneamino]-6-[[(2~{S},3~{S},4~{R})-2,3,4,5-tetrakis(oxidanyl)pentyl]amino]-1~{H}-pyrimidine-2,4-dione
Formula	C₁₂ H₂₀ N₄ O₆
Molecular Weight	316.31
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1(=O)NC(NC(=C1\N=C\CC)NCC(O)C(O)C(O)CO)=O
SMILES	CACTVS	3.385	CCC=NC1=C(NC[CH](O)[CH](O)[CH](O)CO)NC(=O)NC1=O
SMILES	OpenEye OEToolkits	2.0.6	CCC=NC1=C(NC(=O)NC1=O)NCC(C(C(CO)O)O)O
Canonical SMILES	CACTVS	3.385	CCC=NC1=C(NC[C@H](O)[C@H](O)[C@H](O)CO)NC(=O)NC1=O
Canonical SMILES	OpenEye OEToolkits	2.0.6	CC/C=N/C1=C(NC(=O)NC1=O)NC[C@@H]([C@@H]([C@@H](CO)O)O)O
InChI	InChI	1.03	InChI=1S/C12H20N4O6/c1-2-3-13-8-10(15-12(22)16-11(8)21)14-4-6(18)9(20)7(19)5-17/h3,6-7,9,17-20H,2,4-5H2,1H3,(H3,14,15,16,21,22)/b13-3+/t6-,7+,9-/m0/s1
InChIKey	InChI	1.03	YCMPUNANLDFPQG-FHZGFTDOSA-N

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.