Chemical Components in the PDB

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PP5 : Summary

Code

PP5

One-letter code

X

Molecule name

METHYL (2S)-[1-((N-(NAPHTHALENEACETYL))-L-VALYL)AMINOMETHYL)HYDROXYPHOSPHINYLOXY]-3-PHENYL PROPANOATE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-({[(1S)-1-benzyl-2-methoxy-2-oxoethoxy]phosphinato}methyl)-N~2~-(naphthalen-1-ylacetyl)-L-valinamide
OpenEye OEToolkits 1.5.0 [(2S)-1-methoxy-1-oxo-3-phenyl-propan-2-yl]oxy-[[[(2S)-3-methyl-2-(2-naphthalen-1-ylethanoylamino)butanoyl]amino]methyl]phosphinate

Formula

C28 H32 N2 O7 P

Formal charge

-1

Molecular weight

539.537 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC(C(=O)NCP([O-])(=O)OC(C(=O)OC)Cc1ccccc1)C(C)C)Cc3c2ccccc2ccc3
SMILES CACTVS 3.341 COC(=O)[CH](Cc1ccccc1)O[P]([O-])(=O)CNC(=O)[CH](NC(=O)Cc2cccc3ccccc23)C(C)C
SMILES OpenEye OEToolkits 1.5.0 CC(C)C(C(=O)NCP(=O)([O-])OC(Cc1ccccc1)C(=O)OC)NC(=O)Cc2cccc3c2cccc3
Canonical SMILES CACTVS 3.341 COC(=O)[C@H](Cc1ccccc1)O[P]([O-])(=O)CNC(=O)[C@@H](NC(=O)Cc2cccc3ccccc23)C(C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)[C@@H](C(=O)NC[P@](=O)([O-])O[C@@H](Cc1ccccc1)C(=O)OC)NC(=O)Cc2cccc3c2cccc3

IUPAC InChI

InChI=1S/C28H33N2O7P/c1-19(2)26(30-25(31)17-22-14-9-13-21-12-7-8-15-23(21)22)27(32)29-18-38(34,35)37-24(28(33)36-3)16-20-10-5-4-6-11-20/h4-15,19,24,26H,16-18H2,1-3H3,(H,29,32)(H,30,31)(H,34,35)/p-1/t24-,26-/m0/s1

IUPAC InChI key

AYDPZCGMCQBSDG-AHWVRZQESA-M
PP5

wwPDB Information

Atom count

70 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned