Chemical Components in the PDB

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LDE : Summary

Code

LDE

One-letter code

X

Molecule name

(2R)-2-{[(S)-[(1R)-1-amino-3-methylbutyl](hydroxy)phosphoryl]methyl}pentanedioic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2-{[(S)-[(1R)-1-amino-3-methylbutyl](hydroxy)phosphoryl]methyl}pentanedioic acid
OpenEye OEToolkits 1.7.2 (2R)-2-[[[(1R)-1-azanyl-3-methyl-butyl]-oxidanyl-phosphoryl]methyl]pentanedioic acid

Formula

C11 H22 N O6 P

Formal charge

0

Molecular weight

295.269 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(CC(C(=O)O)CCC(=O)O)C(N)CC(C)C
SMILES CACTVS 3.370 CC(C)C[CH](N)[P](O)(=O)C[CH](CCC(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.2 CC(C)CC(N)P(=O)(CC(CCC(=O)O)C(=O)O)O
Canonical SMILES CACTVS 3.370 CC(C)C[C@H](N)[P](O)(=O)C[C@H](CCC(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.2 CC(C)C[C@H](N)P(=O)(C[C@H](CCC(=O)O)C(=O)O)O

IUPAC InChI

InChI=1S/C11H22NO6P/c1-7(2)5-9(12)19(17,18)6-8(11(15)16)3-4-10(13)14/h7-9H,3-6,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/t8-,9+/m0/s1

IUPAC InChI key

GANKYZVDRZVCGT-DTWKUNHWSA-N
LDE

wwPDB Information

Atom count

41 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

PEPTIDE-LIKE

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-05-18

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned