PRD_000492
Summary
| Name: | uk63052 |
| Formula: | C56 H68 N10 O14 S2 |
| Fomular weight: | 1169.328 |
| Component type: | peptide-like |
| Polymer sequences: | DSN, ALA, NYB, CPC, DSN, ALA, NCY, CPC |
| Non-polymer components: | |
| BIRD class: | Antibiotic |
| Represented as: | polymer |
| Compound Details: | QUINOMYCIN UK63052 IS A BICYCLIC OCTADEPSIPEPTIDE, A MEMBER OF THE QUINOXALINE CLASS OF ANTIBIOTICS. HERE, QUINOMYCIN IS REPRESENTED BY GROUPING TOGETHER THE SEQUENCE (SEQRES) AND THE TWO LIGANDS (HET) HQU |
| Description: | QUINOMYCIN UK63052 IS A BICYCLIC OCTADEPSIPEPTIDE. BICYCLIZATION IS ACHIEVED BY LINKING THE N- AND THE C- TERMINI, AND A THIOACETAL BOND BETWEEN RESIDUES 3 AND 7. THE TWO HYDROXYQUINOXALINE CHROMOPHORES ARE LINKED TO THE D-SERINE RESIDUES, RESIDUES 1 AND 5. |
| Families: | FAM_000411 |
| Program | Version | Name |
| ACDLabs | 12.01 | N,N'-{(1S,1'R,2S,2''S,8'R,11'S,14'R,17'S,21'R,24'S,27'R)-27'-[(2R)-butan-2-ylsulfanyl]-2,2'',3',11',13',16',24',26'-octamethyl-2',5',9',12',15',18',22',25'-octaoxo-6',19'-dioxa-28'-thia-3',10',13',16',23',26'-hexaazadispiro[cyclopropane-1,4'-bicyclo[12.12.3]nonacosane-17',1''-cyclopropane]-8',21'-diyl}bis(3-hydroxyquinoline-2-carboxamide) |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C3N(C)C8(C(=O)OCC(NC(=O)c1nc2c(cc1O)cccc2)C(=O)NC(C(=O)N(C)C4C(=O)N(C)C7(C(=O)OCC(C(=O)NC(C(=O)N(C)C3C(SC(C)CC)SC4)C)NC(=O)c5nc6c(cc5O)cccc6)CC7C)C)CC8C |
| InChI | InChI | 1.03 | InChI=1S/C56H68N10O14S2/c1-11-29(4)82-52-43-51(76)66(10)56(23-28(56)3)54(78)80-25-36(61-46(71)41-39(67)20-32-16-12-14-18-34(32)59-41)44(69)57-30(5)48(73)63(7)38(26-81-52)50(75)65(9)55(22-27(55)2)53(77)79-24-37(45(70)58-31(6)49(74)64(43)8)62-47(72)42-40(68)21-33-17-13-15-19-35(33)60-42/h12-21,27-31,36-38,43,52,67-68H,11,22-26H2,1-10H3,(H,57,69)(H,58,70)(H,61,71)(H,62,72)/t27-,28-,29+,30-,31-,36+,37+,38-,43+,52+,55-,56-/m0/s1 |
| InChIKey | InChI | 1.03 | VABRZWDEEDQLRD-SXUOMVPDSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@@H](C)S[C@H]1SC[C@@H]2N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@@]3(C[C@@H]3C)N(C)C(=O)[C@H]1N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@@]4(C[C@@H]4C)N(C)C2=O)NC(=O)c5nc6ccccc6cc5O)NC(=O)c7nc8ccccc8cc7O |
| SMILES | CACTVS | 3.370 | CC[CH](C)S[CH]1SC[CH]2N(C)C(=O)[CH](C)NC(=O)[CH](COC(=O)[C]3(C[CH]3C)N(C)C(=O)[CH]1N(C)C(=O)[CH](C)NC(=O)[CH](COC(=O)[C]4(C[CH]4C)N(C)C2=O)NC(=O)c5nc6ccccc6cc5O)NC(=O)c7nc8ccccc8cc7O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@@H](C)SC1[C@H]2C(=O)N([C@]3(C[C@@H]3C)C(=O)OC[C@H](C(=O)N[C@H](C(=O)N([C@@H](CS1)C(=O)N([C@]4(C[C@@H]4C)C(=O)OC[C@H](C(=O)N[C@H](C(=O)N2C)C)NC(=O)c5c(cc6ccccc6n5)O)C)C)C)NC(=O)c7c(cc8ccccc8n7)O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)SC1C2C(=O)N(C3(CC3C)C(=O)OCC(C(=O)NC(C(=O)N(C(CS1)C(=O)N(C4(CC4C)C(=O)OCC(C(=O)NC(C(=O)N2C)C)NC(=O)c5c(cc6ccccc6n5)O)C)C)C)NC(=O)c7c(cc8ccccc8n7)O)C |
