RX4/PRD_001050

RXP407

Created:	2010-03-15
Last modified:	2020-01-26

RX4/PRD_001050 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3NXQ.

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Chemical Details
Formal Charge	0
Atom Count	65
Chiral Atom Count	4
Bond Count	65
Aromatic Bond Count	6

2D diagram of RX4

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Chemical Component Summary
Name	RXP407
Synonyms	Ac-Asp-(L)Phe(PO2CH2)(L)Ala-Ala-NH2; RXP407
Systematic Name (OpenEye OEToolkits)	(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
Molecular Weight	498.467
Type	PEPTIDE-LIKE

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.03	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
InChIKey	InChI	1.03	OCAZUTUOYLAIOA-OSRSDYAFSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1235767
PubChem	9827219
ChEMBL	CHEMBL1235767

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.