5EP
N~2~-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N-hydroxy-L-isoleucinamide
Created: | 2015-09-16 |
Last modified: | 2016-03-09 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 52 |
Chiral Atom Count | 2 |
Bond Count | 53 |
Aromatic Bond Count | 12 |
Chemical Component Summary | |
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Name | N~2~-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N-hydroxy-L-isoleucinamide |
Systematic Name (OpenEye OEToolkits) | 4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[(2S,3S)-3-methyl-1-(oxidanylamino)-1-oxidanylidene-pentan-2-yl]benzamide |
Formula | C23 H23 N3 O3 |
Molecular Weight | 389.447 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c2c(C(NC(C(CC)C)C(=O)NO)=O)ccc(C#CC#Cc1ccc(cc1)N)c2 |
SMILES | CACTVS | 3.385 | CC[CH](C)[CH](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)NO |
SMILES | OpenEye OEToolkits | 1.9.2 | CCC(C)C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N |
Canonical SMILES | CACTVS | 3.385 | CC[C@H](C)[C@H](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)NO |
Canonical SMILES | OpenEye OEToolkits | 1.9.2 | CC[C@H](C)[C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N |
InChI | InChI | 1.03 | InChI=1S/C23H23N3O3/c1-3-16(2)21(23(28)26-29)25-22(27)19-12-8-17(9-13-19)6-4-5-7-18-10-14-20(24)15-11-18/h8-16,21,29H,3,24H2,1-2H3,(H,25,27)(H,26,28)/t16-,21-/m0/s1 |
InChIKey | InChI | 1.03 | VXAKHKNOBREFCR-KKSFZXQISA-N |
Related Resource References
Resource Name | Reference |
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PubChem | 118796350 |