Chemical Components in the PDB

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2D8 : Summary

Code

2D8

One-letter code

X

Molecule name

(2R)-3-[(R)-[(1S)-1-aminoethyl](hydroxy)phosphoryl]-2-methylpropanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-3-[(R)-[(1S)-1-aminoethyl](hydroxy)phosphoryl]-2-methylpropanoic acid
OpenEye OEToolkits 1.7.6 (2R)-3-[[(1S)-1-azanylethyl]-oxidanyl-phosphoryl]-2-methyl-propanoic acid

Formula

C6 H14 N O4 P

Formal charge

0

Molecular weight

195.153 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(C(N)C)CC(C(=O)O)C
SMILES CACTVS 3.385 C[CH](N)[P](O)(=O)C[CH](C)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC(CP(=O)(C(C)N)O)C(=O)O
Canonical SMILES CACTVS 3.385 C[C@@H](N)[P](O)(=O)C[C@H](C)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H](CP(=O)([C@@H](C)N)O)C(=O)O

IUPAC InChI

InChI=1S/C6H14NO4P/c1-4(6(8)9)3-12(10,11)5(2)7/h4-5H,3,7H2,1-2H3,(H,8,9)(H,10,11)/t4-,5-/m0/s1

IUPAC InChI key

XXVGIEKADYFHOF-WHFBIAKZSA-N
2D8

wwPDB Information

Atom count

26 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-25

Last modified at

2013-10-04

Status

Released

Obsoleted

Not Assigned