Chemical Components in the PDB

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XPH : Summary

Code

XPH

One-letter code

X

Molecule name

[(1S)-1-amino-2-phenylethyl]phosphonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 [(1S)-1-amino-2-phenylethyl]phosphonic acid
OpenEye OEToolkits 1.7.6 [(1S)-1-azanyl-2-phenyl-ethyl]phosphonic acid

Formula

C8 H12 N O3 P

Formal charge

0

Molecular weight

201.16 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)C(N)Cc1ccccc1
SMILES CACTVS 3.370 N[CH](Cc1ccccc1)[P](O)(O)=O
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CC(N)P(=O)(O)O
Canonical SMILES CACTVS 3.370 N[C@H](Cc1ccccc1)[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C[C@@H](N)P(=O)(O)O

IUPAC InChI

InChI=1S/C8H12NO3P/c9-8(13(10,11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,9H2,(H2,10,11,12)/t8-/m0/s1

IUPAC InChI key

FQCNOURLMNHAQN-QMMMGPOBSA-N

Is part of

VPF
XPH

wwPDB Information

Atom count

25 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-02-02

Last modified at

2013-01-18

Status

Released

Obsoleted

Not Assigned