PRD_000117
概要
| 名称: | ARYLOMYCIN A2 |
| 組成式: | C42 H60 N6 O11 |
| 化学式量: | 824.959 |
| 分子種別: | peptide-like |
| ポリマー配列: | DSE, DAL, GLY, 5PG, ALA, TYR |
| 非ポリマー要素: | |
| BIRDクラス: | Antibiotic |
| PDB中の表現: | polymer |
| 化合物の詳細: | ARYLOMYCIN A2 IS A CYCLIC LIPOHEXAPEPTIDE, A MEMBER OF THE ARYLOMYCIN FAMILY. ALL MEMBERS HAVE A FATTY ACID AT THE N-TERM AND A CORE STRUCTURE OF TRIPEPTIDE MACROCYCLE FORMED BY A C-C BIARYL LINKAGE BETWEEN RESIDUES 4 AND 6. HERE, ARYLOMYCIN A2 IS REPRESENTED BY GROUPING TOGETHER THE SEQUENCE (SEQRES) AND ONE LIGAND (HET) M12. |
| 表記: | ARYLOMYCIN A2 IS A BIARYL-BRIDGED LIPOPEPTIDE. THE SCAFFOLD IS MADE OF TWO PARTS: (1) N-TERM EXOCYCLIC TRIPEPTIDE (2) A TRICYCLIC PEPTIDE, WITH [3,3] BIARYL BOND BETWEEN RESIDUE 4 AND 6 AN ISO-C12 FATTY ACID IS LINKED TO RESIDUE 1. |
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | N-methyl-N-(10-methylundecanoyl)-D-seryl-D-alanyl-N-[(7S,10R,13S)-13-carboxy-3,18-dihydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.1~2,6~]icosa-1(19),2(20),3,5,15,17-hexaen-7-yl]-N-methylglycinamide |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | O=C(N(C)C(C(=O)NC(C(=O)NCC(=O)N(C)C2c3ccc(O)c(c1c(O)ccc(c1)CC(C(=O)O)NC(=O)C(NC2=O)C)c3)C)CO)CCCCCCCCC(C)C |
| InChI | InChI | 1.03 | InChI=1S/C42H60N6O11/c1-24(2)13-11-9-7-8-10-12-14-35(52)47(5)32(23-49)40(56)44-25(3)38(54)43-22-36(53)48(6)37-28-16-18-34(51)30(21-28)29-19-27(15-17-33(29)50)20-31(42(58)59)46-39(55)26(4)45-41(37)57/h15-19,21,24-26,31-32,37,49-51H,7-14,20,22-23H2,1-6H3,(H,43,54)(H,44,56)(H,45,57)(H,46,55)(H,58,59)/t25-,26+,31+,32+,37+/m1/s1 |
| InChIKey | InChI | 1.03 | YFSXYWAZCKMYJN-BQYHBYHYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)CCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)c(c2)c3cc1ccc3O)C(O)=O |
| SMILES | CACTVS | 3.370 | CC(C)CCCCCCCCC(=O)N(C)[CH](CO)C(=O)N[CH](C)C(=O)NCC(=O)N(C)[CH]1C(=O)N[CH](C)C(=O)N[CH](Cc2ccc(O)c(c2)c3cc1ccc3O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]1C(=O)N[C@@H](Cc2ccc(c(c2)-c3cc(ccc3O)[C@@H](C(=O)N1)N(C)C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](CO)N(C)C(=O)CCCCCCCCC(C)C)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1C(=O)NC(Cc2ccc(c(c2)-c3cc(ccc3O)C(C(=O)N1)N(C)C(=O)CNC(=O)C(C)NC(=O)C(CO)N(C)C(=O)CCCCCCCCC(C)C)O)C(=O)O |
