A1MDH
Summary
| Name: | ~{N}-[3-[4-[[5-[4-[3-[[3,4-bis(oxidanyl)phenyl]carbonylamino]propylamino]butylamino]-5-oxidanyl-3-oxidanylidene-pent-4-enoyl]amino]butylamino]propyl]-3,4-bis(oxidanyl)benzamide |
| Formula: | C33 H48 N6 O9 |
| Formal charge: | 0 |
| Formula weight: | 672.769 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[3-[4-[[5-[4-[3-[[3,4-bis(oxidanyl)phenyl]carbonylamino]propylamino]butylamino]-5-oxidanyl-3-oxidanylidene-pent-4-enoyl]amino]butylamino]propyl]-3,4-bis(oxidanyl)benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C33H48N6O9/c40-25(21-30(45)36-15-3-1-11-34-13-5-17-38-32(47)23-7-9-26(41)28(43)19-23)22-31(46)37-16-4-2-12-35-14-6-18-39-33(48)24-8-10-27(42)29(44)20-24/h7-10,19-21,34-36,41-45H,1-6,11-18,22H2,(H,37,46)(H,38,47)(H,39,48) |
| InChIKey | InChI | 1.06 | WFAHMCMMJYQJDB-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(\NCCCCNCCCNC(=O)c1ccc(O)c(O)c1)=C/C(=O)CC(=O)NCCCCNCCCNC(=O)c2ccc(O)c(O)c2 |
| SMILES | CACTVS | 3.385 | OC(NCCCCNCCCNC(=O)c1ccc(O)c(O)c1)=CC(=O)CC(=O)NCCCCNCCCNC(=O)c2ccc(O)c(O)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1C(=O)NCCCNCCCCNC(=O)CC(=O)C=C(NCCCCNCCCNC(=O)c2ccc(c(c2)O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1C(=O)NCCCNCCCCNC(=O)CC(=O)C=C(NCCCCNCCCNC(=O)c2ccc(c(c2)O)O)O)O)O |
