R4C/PRD_000868

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

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

R4C/PRD_000868 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4GR8.

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Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count3
Bond Count67
Aromatic Bond Count17
2D diagram of R4C
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Chemical Component Summary

NameN-{(2S)-3-[(R)-(4-BROMOPHENYL)(HYDROXY)PHOSPHORYL]-2-[(3-PHENYL-1,2-OXAZOL-5-YL)METHYL]PROPANOYL}-L-ALANYL-L-ALANINAMIDE
SynonymsRXP470C
Systematic Name (OpenEye OEToolkits)[(2S)-3-[[(2S)-1-[[(2S)-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-3-oxidanylidene-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propyl]-(4-bromophenyl)phosphinic acid
FormulaC25 H28 Br N4 O6 P
Molecular Weight591.391
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(N)C(NC(=O)C(NC(=O)C(CP(=O)(O)c1ccc(Br)cc1)Cc3onc(c2ccccc2)c3)C)C
SMILESCACTVS3.370C[CH](NC(=O)[CH](C)NC(=O)[CH](Cc1onc(c1)c2ccccc2)C[P](O)(=O)c3ccc(Br)cc3)C(N)=O
SMILESOpenEye OEToolkits1.7.6CC(C(=O)N)NC(=O)C(C)NC(=O)C(Cc1cc(no1)c2ccccc2)CP(=O)(c3ccc(cc3)Br)O
Canonical SMILESCACTVS3.370 C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1onc(c1)c2ccccc2)C[P](O)(=O)c3ccc(Br)cc3)C(N)=O
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cc(no1)c2ccccc2)CP(=O)(c3ccc(cc3)Br)O
InChIInChI1.03 InChI=1S/C25H28BrN4O6P/c1-15(23(27)31)28-24(32)16(2)29-25(33)18(14-37(34,35)21-10-8-19(26)9-11-21)12-20-13-22(30-36-20)17-6-4-3-5-7-17/h3-11,13,15-16,18H,12,14H2,1-2H3,(H2,27,31)(H,28,32)(H,29,33)(H,34,35)/t15-,16-,18+/m0/s1
InChIKeyInChI1.03 HXHLWPVBBLIGJV-XYJFISCASA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2316258
PubChem 71563039
ChEMBL CHEMBL2316258