PRD_000487
Summary
| Name: | Tsushimycin |
| Formula: | C59 H93 N13 O20 |
| Fomular weight: | 1304.445 |
| Component type: | peptide-like |
| Polymer sequences: | ASP, VLL, CPI, 2AS, ASP, GLY, ASP, GLY, VDL, VAL, PRO |
| Non-polymer components: | |
| BIRD class: | Antibiotic |
| Represented as: | polymer |
| Compound Details: | TSUSHIMYCIN IS A CYCLIC DODEDECAMER LIPOPETIDE. HERE, TSUSHIMYCIN IS REPRESENTED BY GROUPING TOGETHER THE SEQUENCE (SEQRES) AND ONE LIGAND (HET) LNG. |
| Description: | TSUSHIMYCIN IS A CYCLIC LIPOPEPTIDE. THE SCAFFOLD IS MADE OF TWO PARTS: (1) ASP1 N-TERM EXOCYCLIC PART (2) A DECAPEPTIDE RING. RESIDUE 2 AND 11 FORM A PEPTIDE BOND. A TETRADECENOIC FATTY ACID IS LINKED TO THE RESIDUE 1 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(6S,9S,15S,21R,24R,26aS,33S,34R,36aR)-9-[(1S)-1-aminoethyl]-24-[(1S)-1-carboxyethyl]-15,21-bis(carboxymethyl)-34-methyl-5,8,11,14,17,20,23,26,32,36-decaoxo-6-(propan-2-yl)tetratriacontahydro-1H,5H-pyrido[1,2-a]pyrrolo[1,2-y][1,4,7,10,13,16,19,22,25,28]decaazacyclohentriacontin-33-yl]-N~2~-[(3Z)-12-methyltridec-3-enoyl]-L-alpha-asparagine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CC(NC(=O)C\C=C/CCCCCCCC(C)C)C(=O)NC1C(=O)N3C(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N2C(C(=O)NC1C)CCC2)C(C)C)C(N)C)CC(=O)O)CC(=O)O)C(C(=O)O)C)CCCC3 |
| InChI | InChI | 1.03 | InChI=1S/C59H93N13O20/c1-30(2)19-14-12-10-8-9-11-13-15-22-40(73)64-37(27-45(80)81)52(84)70-49-34(7)63-53(85)39-21-18-24-72(39)57(89)46(31(3)4)68-56(88)48(33(6)60)67-42(75)29-62-50(82)35(25-43(76)77)65-41(74)28-61-51(83)36(26-44(78)79)66-55(87)47(32(5)59(91)92)69-54(86)38-20-16-17-23-71(38)58(49)90/h13,15,30-39,46-49H,8-12,14,16-29,60H2,1-7H3,(H,61,83)(H,62,82)(H,63,85)(H,64,73)(H,65,74)(H,66,87)(H,67,75)(H,68,88)(H,69,86)(H,70,84)(H,76,77)(H,78,79)(H,80,81)(H,91,92)/t32-,33?,34+,35?,36?,37?,38-,39+,46?,47?,48?,49-/m0/s1 |
| InChIKey | InChI | 1.03 | BYWOWQCRVFUOLF-PNTXLYRMSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)CCCCCCC\C=C/CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1[C@@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H]3CCCCN3C1=O)[C@H](C)C(O)=O)[C@@H](C)N)C(C)C |
| SMILES | CACTVS | 3.370 | CC(C)CCCCCCCC=CCC(=O)N[CH](CC(O)=O)C(=O)N[CH]1[CH](C)NC(=O)[CH]2CCCN2C(=O)[CH](NC(=O)[CH](NC(=O)CNC(=O)[CH](CC(O)=O)NC(=O)CNC(=O)[CH](CC(O)=O)NC(=O)[CH](NC(=O)[CH]3CCCCN3C1=O)[CH](C)C(O)=O)[CH](C)N)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H]1[C@@H](C(=O)N2CCCC[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N1)C(C)C)[C@@H](C)N)CC(=O)O)CC(=O)O)[C@H](C)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C/C=C\CCCCCCCC(C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1C(C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)N1)C(C)C)C(C)N)CC(=O)O)CC(=O)O)C(C)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)CC=CCCCCCCCC(C)C |
