Chemical Components in the PDB

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3AL : Summary

Code

3AL

One-letter code

X

Molecule name

1-[(4S)-2,5-DIOXOIMIDAZOLIDIN-4-YL]UREA

Synonyms

(S)-ALLANTOIN

Systematic names

ProgramVersionName
ACDLabs 10.04 1-[(4S)-2,5-dioxoimidazolidin-4-yl]urea
OpenEye OEToolkits 1.5.0 [(4S)-2,5-dioxoimidazolidin-4-yl]urea

Formula

C4 H6 N4 O3

Formal charge

0

Molecular weight

158.115 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC1C(=O)NC(=O)N1)N
SMILES CACTVS 3.341 NC(=O)N[CH]1NC(=O)NC1=O
SMILES OpenEye OEToolkits 1.5.0 C1(C(=O)NC(=O)N1)NC(=O)N
Canonical SMILES CACTVS 3.341 NC(=O)N[C@H]1NC(=O)NC1=O
Canonical SMILES OpenEye OEToolkits 1.5.0 [C@H]1(C(=O)NC(=O)N1)NC(=O)N

IUPAC InChI

InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/t1-/m0/s1

IUPAC InChI key

POJWUDADGALRAB-SFOWXEAESA-N
3AL

wwPDB Information

Atom count

17 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-06-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned