R45/PRD_000866

N-{(2S)-3-[(S)-(4-BROMOPHENYL)(HYDROXY)PHOSPHORYL]-2-[(3-PHENYL-1,2-OXAZOL-5-YL)METHYL]PROPANOYL}-L-ALPHA-GLUTAMYL-L-ALPHA-GLUTAMINE

Created:	2012-10-04
Last modified:	2020-06-05

R45/PRD_000866 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4GR3.

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Chemical Details
Formal Charge	0
Atom Count	77
Chiral Atom Count	3
Bond Count	79
Aromatic Bond Count	17

2D diagram of R45

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Chemical Component Summary
Name	N-{(2S)-3-[(S)-(4-BROMOPHENYL)(HYDROXY)PHOSPHORYL]-2-[(3-PHENYL-1,2-OXAZOL-5-YL)METHYL]PROPANOYL}-L-ALPHA-GLUTAMYL-L-ALPHA-GLUTAMINE
Synonyms	RXP470A
Systematic Name (OpenEye OEToolkits)	(4S)-5-azanyl-4-[[(2S)-2-[[(2S)-2-[[(4-bromophenyl)-oxidanyl-phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanylidene-pentanoic acid
Formula	C₂₉ H₃₂ Br N₄ O₁₀ P
Molecular Weight	707.463
Type	PEPTIDE-LIKE

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CCC(C(=O)N)NC(=O)C(NC(=O)C(CP(=O)(O)c1ccc(Br)cc1)Cc3onc(c2ccccc2)c3)CCC(=O)O
SMILES	CACTVS	3.370	NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](Cc1onc(c1)c2ccccc2)C[P](O)(=O)c3ccc(Br)cc3
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)c2cc(on2)CC(CP(=O)(c3ccc(cc3)Br)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N
Canonical SMILES	CACTVS	3.370	NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1onc(c1)c2ccccc2)C[P](O)(=O)c3ccc(Br)cc3
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)c2cc(on2)C[C@H](CP(=O)(c3ccc(cc3)Br)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N
InChI	InChI	1.03	InChI=1S/C29H32BrN4O10P/c30-19-6-8-21(9-7-19)45(42,43)16-18(14-20-15-24(34-44-20)17-4-2-1-3-5-17)28(40)33-23(11-13-26(37)38)29(41)32-22(27(31)39)10-12-25(35)36/h1-9,15,18,22-23H,10-14,16H2,(H2,31,39)(H,32,41)(H,33,40)(H,35,36)(H,37,38)(H,42,43)/t18-,22+,23+/m1/s1
InChIKey	InChI	1.03	RXBMEHOLQJITJI-LEOXJPRUSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2316256
PubChem	70698423
ChEMBL	CHEMBL2316256

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.