Chemical Components in the PDB

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2LJ : Summary

Code

2LJ

One-letter code

X

Molecule 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 names

ProgramVersionName
ACDLabs 12.01 1-deoxy-1-({2,6-dioxo-5-[(E)-propylideneamino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol
OpenEye OEToolkits 2.0.6 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

Formal charge

0

Molecular weight

316.31 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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

IUPAC InChI key

YCMPUNANLDFPQG-FHZGFTDOSA-N
2LJ

wwPDB Information

Atom count

42 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-11-27

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned