1WN
Summary
| Name: | (betaS)-Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N,beta-dihydroxy-beta-methyl-L-tyrosinamide |
| Formula: | C27 H23 N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 469.489 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (betaS)-Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N,beta-dihydroxy-beta-methyl-L-tyrosinamide |
| OpenEye OEToolkits | 1.7.6 | 4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[(2S,3S)-3-(4-hydroxyphenyl)-3-oxidanyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NO)C(NC(=O)c2ccc(C#CC#Cc1ccc(N)cc1)cc2)C(O)(c3ccc(O)cc3)C |
| InChI | InChI | 1.03 | InChI=1S/C27H23N3O5/c1-27(34,21-12-16-23(31)17-13-21)24(26(33)30-35)29-25(32)20-10-6-18(7-11-20)4-2-3-5-19-8-14-22(28)15-9-19/h6-17,24,31,34-35H,28H2,1H3,(H,29,32)(H,30,33)/t24-,27+/m1/s1 |
| InChIKey | InChI | 1.03 | CXPNZJDYPDDMKA-SQHAQQRYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@](O)([C@H](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)NO)c3ccc(O)cc3 |
| SMILES | CACTVS | 3.385 | C[C](O)([CH](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)NO)c3ccc(O)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@](c1ccc(cc1)O)([C@@H](C(=O)NO)NC(=O)c2ccc(cc2)C#CC#Cc3ccc(cc3)N)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(c1ccc(cc1)O)(C(C(=O)NO)NC(=O)c2ccc(cc2)C#CC#Cc3ccc(cc3)N)O |
