ZGV
Summary
| Name: | 4-[(1E)-3-{[(2E,4E,6E,8S)-8-hydroxy-4-methyldeca-2,4,6-trienoyl]amino}-3-oxoprop-1-en-1-yl]azete-1(2H)-carboxylic acid |
| Formula: | C18 H22 N2 O5 |
| Formal charge: | 0 |
| Formula weight: | 346.378 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-[(1E)-3-{[(2E,4E,6E,8S)-8-hydroxy-4-methyldeca-2,4,6-trienoyl]amino}-3-oxoprop-1-en-1-yl]azete-1(2H)-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | 4-[(~{E})-3-[[(2~{E},4~{E},6~{E},8~{S})-4-methyl-8-oxidanyl-deca-2,4,6-trienoyl]amino]-3-oxidanylidene-prop-1-enyl]-2~{H}-azete-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC(=O)N1CC=C1/C=C/C(=O)NC(=O)/C=CC(\C)=C\C=C\C(O)CC |
| InChI | InChI | 1.03 | InChI=1S/C18H22N2O5/c1-3-15(21)6-4-5-13(2)7-9-16(22)19-17(23)10-8-14-11-12-20(14)18(24)25/h4-11,15,21H,3,12H2,1-2H3,(H,24,25)(H,19,22,23)/b6-4+,9-7+,10-8+,13-5+/t15-/m0/s1 |
| InChIKey | InChI | 1.03 | SEMHODIMVPKJPJ-ATTYUXRXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](O)\C=C\C=C(C)\C=C\C(=O)NC(=O)\C=C\C1=CCN1C(O)=O |
| SMILES | CACTVS | 3.385 | CC[CH](O)C=CC=C(C)C=CC(=O)NC(=O)C=CC1=CCN1C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@@H](/C=C/C=C(\C)/C=C/C(=O)NC(=O)/C=C/C1=CCN1C(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C=CC=C(C)C=CC(=O)NC(=O)C=CC1=CCN1C(=O)O)O |
