1JS
Summary
| Name: | N~1~-hydroxy-N~5~-(3-hydroxypropyl)-N~2~-[4-(phenylethynyl)benzoyl]-L-glutamamide |
| Formula: | C23 H25 N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 423.462 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N~1~-hydroxy-N~5~-(3-hydroxypropyl)-N~2~-[4-(phenylethynyl)benzoyl]-L-glutamamide |
| OpenEye OEToolkits | 1.7.6 | (2S)-N-oxidanyl-N'-(3-oxidanylpropyl)-2-[[4-(2-phenylethynyl)phenyl]carbonylamino]pentanediamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NO)CCC(=O)NCCCO)c2ccc(C#Cc1ccccc1)cc2 |
| InChI | InChI | 1.03 | InChI=1S/C23H25N3O5/c27-16-4-15-24-21(28)14-13-20(23(30)26-31)25-22(29)19-11-9-18(10-12-19)8-7-17-5-2-1-3-6-17/h1-3,5-6,9-12,20,27,31H,4,13-16H2,(H,24,28)(H,25,29)(H,26,30)/t20-/m0/s1 |
| InChIKey | InChI | 1.03 | CNHUGIBXGNVURP-FQEVSTJZSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | OCCCNC(=O)CC[C@H](NC(=O)c1ccc(cc1)C#Cc2ccccc2)C(=O)NO |
| SMILES | CACTVS | 3.370 | OCCCNC(=O)CC[CH](NC(=O)c1ccc(cc1)C#Cc2ccccc2)C(=O)NO |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)C#Cc2ccc(cc2)C(=O)N[C@@H](CCC(=O)NCCCO)C(=O)NO |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)C#Cc2ccc(cc2)C(=O)NC(CCC(=O)NCCCO)C(=O)NO |
