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2L4 : Summary

Code

2L4

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 1-deoxy-1-({2,6-dioxo-5-[(E)-(2-oxoethylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol
OpenEye OEToolkits 1.7.6 (2E)-2-[[2,4-bis(oxidanylidene)-6-[2,3,4,5-tetrakis(oxidanyl)pentylamino]-1H-pyrimidin-5-yl]imino]ethanal

Formula

C11 H16 N4 O7

Formal charge

0

Molecular weight

316.267 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1NC(NCC(O)C(O)C(O)CO)=C(\N=C\C=O)C(=O)N1
SMILES CACTVS 3.370 OC[CH](O)[CH](O)[CH](O)CNC1=C(N=CC=O)C(=O)NC(=O)N1
SMILES OpenEye OEToolkits 1.7.6 C(C(C(C(CO)O)O)O)NC1=C(C(=O)NC(=O)N1)N=CC=O
Canonical SMILES CACTVS 3.370 OC[C@@H](O)[C@@H](O)[C@@H](O)CNC1=C(N=CC=O)C(=O)NC(=O)N1
Canonical SMILES OpenEye OEToolkits 1.7.6 C(C(C(C(CO)O)O)O)NC1=C(C(=O)NC(=O)N1)/N=C/C=O

IUPAC InChI

InChI=1S/C11H16N4O7/c16-2-1-12-7-9(14-11(22)15-10(7)21)13-3-5(18)8(20)6(19)4-17/h1-2,5-6,8,17-20H,3-4H2,(H3,13,14,15,21,22)/b12-1+/t5-,6+,8-/m0/s1

IUPAC InChI key

PUEQUELBQOQOOV-GJQDMXJLSA-N
2L4

wwPDB Information

Atom count

38 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-11-25

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned