R4B/PRD_000865
N-[(2S)-3-[(R)-(4-BROMOPHENYL)(HYDROXY)PHOSPHORYL]-2-{[3-(3'-CHLOROBIPHENYL-4-YL)-1,2-OXAZOL-5-YL]METHYL}PROPANOYL]-L-ALANYL-L-ALANINAMIDE
| Created: | 2012-10-04 |
| Last modified: | 2020-06-05 |
R4B/PRD_000865 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).
The representative PDB ID is 4GR0.
Find related ligands: |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 75 |
| Chiral Atom Count | 3 |
| Bond Count | 78 |
| Aromatic Bond Count | 23 |
Chemical Component Summary | |
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| Name | N-[(2S)-3-[(R)-(4-BROMOPHENYL)(HYDROXY)PHOSPHORYL]-2-{[3-(3'-CHLOROBIPHENYL-4-YL)-1,2-OXAZOL-5-YL]METHYL}PROPANOYL]-L-ALANYL-L-ALANINAMIDE |
| Synonyms | RXP470B |
| Systematic Name (OpenEye OEToolkits) | [(2S)-3-[[(2S)-1-[[(2S)-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-2-[[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]methyl]-3-oxidanylidene-propyl]-(4-bromophenyl)phosphinic acid |
| Formula | C31 H31 Br Cl N4 O6 P |
| Molecular Weight | 701.932 |
| Type | PEPTIDE-LIKE |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N)C(NC(=O)C(NC(=O)C(CP(=O)(O)c1ccc(Br)cc1)Cc4onc(c3ccc(c2cccc(Cl)c2)cc3)c4)C)C |
| SMILES | CACTVS | 3.370 | C[CH](NC(=O)[CH](C)NC(=O)[CH](Cc1onc(c1)c2ccc(cc2)c3cccc(Cl)c3)C[P](O)(=O)c4ccc(Br)cc4)C(N)=O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C(=O)N)NC(=O)C(C)NC(=O)C(Cc1cc(no1)c2ccc(cc2)c3cccc(c3)Cl)CP(=O)(c4ccc(cc4)Br)O |
| Canonical SMILES | CACTVS | 3.370 | C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1onc(c1)c2ccc(cc2)c3cccc(Cl)c3)C[P](O)(=O)c4ccc(Br)cc4)C(N)=O |
| Canonical SMILES | OpenEye OEToolkits | 1.7.6 | C[C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cc(no1)c2ccc(cc2)c3cccc(c3)Cl)CP(=O)(c4ccc(cc4)Br)O |
| InChI | InChI | 1.03 | InChI=1S/C31H31BrClN4O6P/c1-18(29(34)38)35-30(39)19(2)36-31(40)23(17-44(41,42)27-12-10-24(32)11-13-27)15-26-16-28(37-43-26)21-8-6-20(7-9-21)22-4-3-5-25(33)14-22/h3-14,16,18-19,23H,15,17H2,1-2H3,(H2,34,38)(H,35,39)(H,36,40)(H,41,42)/t18-,19-,23+/m0/s1 |
| InChIKey | InChI | 1.03 | LIUMDGLYGBIKBM-SFYKDHMMSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| Pharos | CHEMBL2316257 |
| PubChem | 70698422 |
| ChEMBL | CHEMBL2316257 |
