BWH
Summary
| Name: | albicidin |
| Formula: | C44 H38 N6 O12 |
| Formal charge: | 0 |
| Formula weight: | 842.806 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 4-[[4-[[4-[[(2~{S})-3-cyano-2-[[4-[[(~{E})-3-(4-hydroxyphenyl)-2-methyl-prop-2-enoyl]amino]phenyl]carbonylamino]propanoyl]amino]phenyl]carbonylamino]-3-methoxy-2-oxidanyl-phenyl]carbonylamino]-3-methoxy-2-oxidanyl-benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C44H38N6O12/c1-23(22-24-4-14-29(51)15-5-24)39(54)46-27-10-6-26(7-11-27)41(56)50-34(20-21-45)43(58)47-28-12-8-25(9-13-28)40(55)48-32-18-16-30(35(52)37(32)61-2)42(57)49-33-19-17-31(44(59)60)36(53)38(33)62-3/h4-19,22,34,51-53H,20H2,1-3H3,(H,46,54)(H,47,58)(H,48,55)(H,49,57)(H,50,56)(H,59,60)/b23-22+/t34-/m0/s1 |
| InChIKey | InChI | 1.03 | NZSWNNDHPOTJNH-VEJILBAHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1c(O)c(ccc1NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)[C@H](CC#N)NC(=O)c4ccc(NC(=O)C(/C)=C/c5ccc(O)cc5)cc4)cc3)c(OC)c2O)C(O)=O |
| SMILES | CACTVS | 3.385 | COc1c(O)c(ccc1NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)[CH](CC#N)NC(=O)c4ccc(NC(=O)C(C)=Cc5ccc(O)cc5)cc4)cc3)c(OC)c2O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C/C(=C\c1ccc(cc1)O)/C(=O)Nc2ccc(cc2)C(=O)N[C@@H](CC#N)C(=O)Nc3ccc(cc3)C(=O)Nc4ccc(c(c4OC)O)C(=O)Nc5ccc(c(c5OC)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(=Cc1ccc(cc1)O)C(=O)Nc2ccc(cc2)C(=O)NC(CC#N)C(=O)Nc3ccc(cc3)C(=O)Nc4ccc(c(c4OC)O)C(=O)Nc5ccc(c(c5OC)O)C(=O)O |
