PRD_001218
Summary
| Name: | Dityromycin |
| Formula: | C67 H88 N10 O16 |
| Fomular weight: | 1289.473 |
| Component type: | peptide-like |
| Polymer sequences: | 2QZ, VAL, 004, PRO, MVA, 2R1, PRO, 2R3, MVA, 2QY |
| Non-polymer components: | |
| BIRD class: | Antibiotic |
| Represented as: | polymer |
| Compound Details: | DITYROMYCIN IS A PEPTIDE ANTIBIOTIC ISOLATED FROM THE CULTURE BROTH OF THE SOIL MICROORGANISM, STREPTOMYCES SP. STRAIN NO. AM-2504, SHOWING ACTIVITIES AGAINST BACILLUS, CORYNEBACTERIUM, AND CLOSTRIDIUM. |
| Description: | DITYROMYCIN WAS CLARIFIED TO BE COMPOSED OF N-MEVAL, PRO, VAL, PHENYLGLYCINE, CH3NH2, N,N-ME2THR AND DI-ALPHA-AMINO ACID CONTAINING DIPHENYLETHER MOIETY. |
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,4S,10E,13S,16S,22S,25R,28R,29R,32Z,44R,47R)-28-(dimethylamino)-44-hydroxy-10-{2-hydroxy-1-[(2R)-oxiran-2-yl]ethylidene}-40-methoxy-14,29,46,49-tetramethyl-22-phenyl-13,25,47-tri(propan-2-yl)-30,38-dioxa-2,8,11,14,20,23,26,46,49-nonaazahexacyclo[30.12.5.2~34,37~.1~39,43~.0~4,8~.0~16,20~]dopentaconta-32,34,36,39(50),40,42,51-heptaene-3,9,12,15,21,24,27,31,45,48-decone (non-preferred name) |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C4OC(C)C(N(C)C)C(=O)NC(C(=O)NC(c1ccccc1)C(=O)N2CCCC2C(=O)N(C)C(C(=O)N\C(=C(/CO)C3OC3)C(=O)N8C(C(=O)NC6C(=O)N(C)C(C(=O)N(C4=Cc7ccc(Oc5c(OC)ccc(c5)C6O)cc7)C)C(C)C)CCC8)C(C)C)C(C)C |
| InChI | InChI | 1.03 | InChI=1S/C67H88N10O16/c1-35(2)50-59(81)69-51(40-19-15-14-16-20-40)64(86)77-30-18-22-45(77)62(84)74(11)54(36(3)4)60(82)70-52(43(33-78)49-34-91-49)65(87)76-29-17-21-44(76)58(80)71-53-57(79)41-25-28-47(90-13)48(32-41)93-42-26-23-39(24-27-42)31-46(67(89)92-38(7)56(72(8)9)61(83)68-50)73(10)66(88)55(37(5)6)75(12)63(53)85/h14-16,19-20,23-28,31-32,35-38,44-45,49-51,53-57,78-79H,17-18,21-22,29-30,33-34H2,1-13H3,(H,68,83)(H,69,81)(H,70,82)(H,71,80)/b46-31?,52-43+ |
| InChIKey | InChI | 1.03 | RSUZULAECJTHIX-HMGAAVKQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc2cc1Oc3ccc(cc3)\C=C4/N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H]5CCCN5C(=O)C(/NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]6CCCN6C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](C)OC4=O)N(C)C)C(C)C)c7ccccc7)=C(CO)\[C@@H]8CO8)[C@@H]2O |
| SMILES | CACTVS | 3.385 | COc1ccc2cc1Oc3ccc(cc3)C=C4N(C)C(=O)[CH](C(C)C)N(C)C(=O)[CH](NC(=O)[CH]5CCCN5C(=O)C(NC(=O)[CH](C(C)C)N(C)C(=O)[CH]6CCCN6C(=O)[CH](NC(=O)[CH](NC(=O)[CH]([CH](C)OC4=O)N(C)C)C(C)C)c7ccccc7)=C(CO)[CH]8CO8)[CH]2O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)N/C(=C(\CO)/[C@@H]3CO3)/C(=O)N4CCC[C@H]4C(=O)N[C@H]5[C@@H](c6ccc(c(c6)Oc7ccc(cc7)/C=C(/C(=O)O1)\N(C(=O)[C@@H](N(C5=O)C)C(C)C)C)OC)O)C(C)C)C)c8ccccc8)C(C)C)N(C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1C(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)N(C(C(=O)NC(=C(CO)C3CO3)C(=O)N4CCCC4C(=O)NC5C(c6ccc(c(c6)Oc7ccc(cc7)C=C(C(=O)O1)N(C(=O)C(N(C5=O)C)C(C)C)C)OC)O)C(C)C)C)c8ccccc8)C(C)C)N(C)C |
