E8P
Summary
Name: | (2~{S})-2-[[(1~{R},3~{S},4~{S})-2-[(2~{R})-2-[2-(oxidanylamino)-2-oxidanylidene-ethyl]heptanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]carbonylamino]-2-phenyl-ethanoic acid |
Formula: | C24 H33 N3 O6 |
Formal charge: | 0 |
Formula weight: | 459.535 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | (2S)-({[(1R,3S,4S)-2-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl}-2-azabicyclo[2.2.1]heptan-3-yl]carbonyl}amino)(phenyl)acetic acid (non-preferred name) |
OpenEye OEToolkits | 2.0.6 | (2~{S})-2-[[(1~{R},3~{S},4~{S})-2-[(2~{R})-2-[2-(oxidanylamino)-2-oxidanylidene-ethyl]heptanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]carbonylamino]-2-phenyl-ethanoic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | C(CC(NO)=O)(C(=O)N2C1CCC(C1)C2C(=O)NC(C(O)=O)c3ccccc3)CCCCC |
InChI | InChI | 1.03 | InChI=1S/C24H33N3O6/c1-2-3-5-10-17(14-19(28)26-33)23(30)27-18-12-11-16(13-18)21(27)22(29)25-20(24(31)32)15-8-6-4-7-9-15/h4,6-9,16-18,20-21,33H,2-3,5,10-14H2,1H3,(H,25,29)(H,26,28)(H,31,32)/t16-,17+,18+,20-,21-/m0/s1 |
InChIKey | InChI | 1.03 | ZLHWZWQYBXYOER-SOMHSPELSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCCCC[C@H](CC(=O)NO)C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@H](C(O)=O)c3ccccc3 |
SMILES | CACTVS | 3.385 | CCCCC[CH](CC(=O)NO)C(=O)N1[CH]2CC[CH](C2)[CH]1C(=O)N[CH](C(O)=O)c3ccccc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCCCC[C@H](CC(=O)NO)C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@@H](c3ccccc3)C(=O)O |
SMILES | OpenEye OEToolkits | 2.0.6 | CCCCCC(CC(=O)NO)C(=O)N1C2CCC(C2)C1C(=O)NC(c3ccccc3)C(=O)O |