| PDB CCD ID: | 2CW |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C22 H19 N3 O4 |
| InChI: | InChI=1S/C22H19N3O4/c1-15(26)22(2,21(28)25-29)24-20(27)18-11-7-16(8-12-18)5-3-4-6-17-9-13-19(23)14-10-17/h7-15,26H,23H2,1-2H3,(H,24,27)/t15-,22+/m1/s1 |
| InChIKey: | TVYJPPDJMQUKRB-QRQCRPRQSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 1.7.6 | CC(C(C)(C(=O)N=O)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N)O | | OpenEye OEToolkits 1.7.6 | C[C@H]([C@@](C)(C(=O)N=O)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N)O | | ACDLabs 12.01 | O=NC(=O)C(NC(=O)c2ccc(C#CC#Cc1ccc(N)cc1)cc2)(C)C(O)C | | CACTVS 3.385 | C[C@@H](O)[C@](C)(NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)N=O | | CACTVS 3.385 | C[CH](O)[C](C)(NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)N=O |
|
| Name: | 4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3R)-3-hydroxy-2-methyl-1-nitroso-1-oxobutan-2-yl]benzamide |
| ZINC: | ZINC000095920559 |
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