PRD_001043
Summary
| Name: | (2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(pentylamino)propyl]butanamide |
| Synonyms: | N-Pentylpantothenamide |
| Formula: | C14 H28 N2 O4 |
| Formal charge: | 0 |
| Fomular weight: | 288.383 |
| Component type: | peptide-like |
| Polymer sequences: | PAF, BAL, AML |
| Non-polymer components: | |
| BIRD class: | Antibiotic, Antimicrobial |
| Represented as: | single molecule |
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(pentylamino)propyl]butanamide |
| OpenEye OEToolkits | 1.7.6 | (2R)-3,3-dimethyl-2,4-bis(oxidanyl)-N-[3-oxidanylidene-3-(pentylamino)propyl]butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCCC(=O)NCCCCC)C(O)C(C)(C)CO |
| InChI | InChI | 1.03 | InChI=1S/C14H28N2O4/c1-4-5-6-8-15-11(18)7-9-16-13(20)12(19)14(2,3)10-17/h12,17,19H,4-10H2,1-3H3,(H,15,18)(H,16,20)/t12-/m0/s1 |
| InChIKey | InChI | 1.03 | HWNKKPMQPCHGBA-LBPRGKRZSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO |
| SMILES | CACTVS | 3.370 | CCCCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCCCNC(=O)CCNC(=O)C(C(C)(C)CO)O |
