PHX
Summary
| Name: | 4-{[(Z)-(5-OXO-2-PHENYL-1,3-OXAZOL-4(5H)-YLIDENE)METHYL]AMINO}BUTANOIC ACID |
| Formula: | C14 H14 N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 274.272 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-{[(E)-(5-oxo-2-phenyl-1,3-oxazol-4(5H)-ylidene)methyl]amino}butanoic acid |
| OpenEye OEToolkits | 1.9.2 | 4-[(5-oxidanylidene-2-phenyl-1,3-oxazol-4-ylidene)methylamino]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1OC(=N\C1=C\NCCCC(=O)O)c2ccccc2 |
| InChI | InChI | 1.03 | InChI=1S/C14H14N2O4/c17-12(18)7-4-8-15-9-11-14(19)20-13(16-11)10-5-2-1-3-6-10/h1-3,5-6,9,15H,4,7-8H2,(H,17,18) |
| InChIKey | InChI | 1.03 | PXGNVFUWTUIRCJ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CCCN\C=C1/N=C(OC1=O)c2ccccc2 |
| SMILES | CACTVS | 3.385 | OC(=O)CCCNC=C1N=C(OC1=O)c2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)C2=NC(=CNCCCC(=O)O)C(=O)O2 |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)C2=NC(=CNCCCC(=O)O)C(=O)O2 |
