Chemical Components in the PDB

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PFX : Summary

Code

PFX

One-letter code

X

Molecule name

(2S)-1-({2-[2-(carboxymethoxy)ethoxy]ethyl}amino)-1-oxo-3-(4-phosphonophenyl)propan-2-aminium

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-1-({2-[2-(carboxymethoxy)ethoxy]ethyl}amino)-1-oxo-3-(4-phosphonophenyl)propan-2-aminium
OpenEye OEToolkits 1.5.0 [(2S)-1-[2-[2-(carboxymethyloxy)ethoxy]ethylamino]-1-oxo-3-(4-phosphonophenyl)propan-2-yl]azanium

Formula

C15 H24 N2 O8 P

Formal charge

1

Molecular weight

391.333 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)COCCOCCNC(=O)C(Cc1ccc(cc1)P(=O)(O)O)[NH3+]
SMILES CACTVS 3.341 [NH3+][CH](Cc1ccc(cc1)[P](O)(O)=O)C(=O)NCCOCCOCC(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CC(C(=O)NCCOCCOCC(=O)O)[NH3+])P(=O)(O)O
Canonical SMILES CACTVS 3.341 [NH3+][C@@H](Cc1ccc(cc1)[P](O)(O)=O)C(=O)NCCOCCOCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C[C@@H](C(=O)NCCOCCOCC(=O)O)[NH3+])P(=O)(O)O

IUPAC InChI

InChI=1S/C15H23N2O8P/c16-13(9-11-1-3-12(4-2-11)26(21,22)23)15(20)17-5-6-24-7-8-25-10-14(18)19/h1-4,13H,5-10,16H2,(H,17,20)(H,18,19)(H2,21,22,23)/p+1/t13-/m0/s1

IUPAC InChI key

KADVJQBXJRTVNZ-ZDUSSCGKSA-O
PFX

wwPDB Information

Atom count

50 (26 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide NH3 amino terminus

Type code

ATOMP

Is modified

Yes

Standard parent

UNK

Defined at

2008-10-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned