Chemical Components in the PDB

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PT0 : Summary

Code

PT0

One-letter code

X

Molecule name

(R)-[(1R)-1-amino-3-methylbutyl](2-ethoxy-2-oxoethyl)phosphinic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (R)-[(1R)-1-amino-3-methylbutyl](2-ethoxy-2-oxoethyl)phosphinic acid
OpenEye OEToolkits 1.7.0 [(1R)-1-azanyl-3-methyl-butyl]-(2-ethoxy-2-oxo-ethyl)phosphinic acid

Formula

C9 H20 N O4 P

Formal charge

0

Molecular weight

237.233 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(C(N)CC(C)C)CC(=O)OCC
SMILES CACTVS 3.370 CCOC(=O)C[P](O)(=O)[CH](N)CC(C)C
SMILES OpenEye OEToolkits 1.7.0 CCOC(=O)CP(=O)(C(CC(C)C)N)O
Canonical SMILES CACTVS 3.370 CCOC(=O)C[P](O)(=O)[C@@H](N)CC(C)C
Canonical SMILES OpenEye OEToolkits 1.7.0 CCOC(=O)C[P@](=O)([C@H](CC(C)C)N)O

IUPAC InChI

InChI=1S/C9H20NO4P/c1-4-14-9(11)6-15(12,13)8(10)5-7(2)3/h7-8H,4-6,10H2,1-3H3,(H,12,13)/t8-/m1/s1

IUPAC InChI key

SJWYOBZTQADRCY-MRVPVSSYSA-N
PT0

wwPDB Information

Atom count

35 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

PEPTIDE-LIKE

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-10-01

Last modified at

2012-01-13

Status

Released

Obsoleted

Not Assigned