Chemical Components in the PDB

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0PQ : Summary

Code

0PQ

One-letter code

X

Molecule name

N-{(2R)-3-[(S)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosphoryl]-2-benzylpropanoyl}-L-phenylalanine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{(2S)-3-[(S)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosphoryl]-2-benzylpropanoyl}-L-phenylalanine
OpenEye OEToolkits 1.7.0 (2S)-2-[[(2S)-2-[[[(1R)-1-azanyl-2-phenyl-ethyl]-hydroxy-phosphoryl]methyl]-3-phenyl-propanoyl]amino]-3-phenyl-propanoic acid

Formula

C27 H31 N2 O5 P

Formal charge

0

Molecular weight

494.519 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(NC(=O)C(Cc1ccccc1)CP(=O)(O)C(N)Cc2ccccc2)Cc3ccccc3
SMILES CACTVS 3.370 N[CH](Cc1ccccc1)[P](O)(=O)C[CH](Cc2ccccc2)C(=O)N[CH](Cc3ccccc3)C(O)=O
SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)CC(CP(=O)(C(Cc2ccccc2)N)O)C(=O)NC(Cc3ccccc3)C(=O)O
Canonical SMILES CACTVS 3.370 N[C@@H](Cc1ccccc1)[P](O)(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc3ccccc3)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)C[C@H](C[P@@](=O)([C@H](Cc2ccccc2)N)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)O

IUPAC InChI

InChI=1S/C27H31N2O5P/c28-25(18-22-14-8-3-9-15-22)35(33,34)19-23(16-20-10-4-1-5-11-20)26(30)29-24(27(31)32)17-21-12-6-2-7-13-21/h1-15,23-25H,16-19,28H2,(H,29,30)(H,31,32)(H,33,34)/t23-,24+,25-/m1/s1

IUPAC InChI key

XNPYGVCNHOXQRJ-DSNGMDLFSA-N
0PQ

wwPDB Information

Atom count

66 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-11-12

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned