Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

RX4 : Summary

Code

RX4

One-letter code

X

Molecule name

N~2~-acetyl-N-{(1R)-1-[(S)-[(2S)-3-{[(2S)-1-amino-1-oxopropan-2-yl]amino}-2-methyl-3-oxopropyl](hydroxy)phosphoryl]-2-phenylethyl}-L-alpha-asparagine

Synonyms

Ac-Asp-(L)Phe(PO2CH2)(L)Ala-Ala-NH2
RXP407

Systematic names

ProgramVersionName
ACDLabs 12.01 N~2~-acetyl-N-{(1R)-1-[(S)-[(2S)-3-{[(2S)-1-amino-1-oxopropan-2-yl]amino}-2-methyl-3-oxopropyl](hydroxy)phosphoryl]-2-phenylethyl}-L-alpha-asparagine
OpenEye OEToolkits 1.7.0 (3S)-3-acetamido-4-[[(1R)-1-[[(2S)-3-[[(2S)-1-azanyl-1-oxo-propan-2-yl]amino]-2-methyl-3-oxo-propyl]-hydroxy-phosphoryl]-2-phenyl-ethyl]amino]-4-oxo-butanoic acid

Formula

C21 H31 N4 O8 P

Formal charge

0

Molecular weight

498.467 Da

SMILES

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

IUPAC InChI

InChI=1S/C21H31N4O8P/c1-12(20(30)23-13(2)19(22)29)11-34(32,33)17(9-15-7-5-4-6-8-15)25-21(31)16(10-18(27)28)24-14(3)26/h4-8,12-13,16-17H,9-11H2,1-3H3,(H2,22,29)(H,23,30)(H,24,26)(H,25,31)(H,27,28)(H,32,33)/t12-,13+,16+,17-/m1/s1

IUPAC InChI key

OCAZUTUOYLAIOA-OSRSDYAFSA-N
RX4

wwPDB Information

Atom count

65 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

PEPTIDE-LIKE

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-03-15

Last modified at

2020-01-26

Status

Released

Obsoleted

Not Assigned