PRD_000484
概要
| 名称: | Balhimycin |
| 組成式: | C66 H75 Cl2 N9 O25 |
| 化学式量: | 1465.253 |
| 分子種別: | peptide-like |
| ポリマー配列: | MLU, OMZ, ASN, GHP, GHP, OMY, 3FG |
| 非ポリマー要素: | |
| BIRDクラス: | Antibiotic, Antimicrobial |
| PDB中の表現: | polymer |
| 化合物の詳細: | BALHIMYCIN IS A TRICYCLIC GLYCOPEPTIDE. THE SCAFFOLD IS A HEPTAPEPTIDE WITH THE CONFIGURATION D-D-L-D-D-L-L. IT IS FURTHER GLYCOSYLATED BY TWO MONOSACCHARIDES: A D-GLUCOSE AND A 4-OXO-VANCOSAMINE. HERE, BALHIMYCIN IS REPRESENTED GROUPING TOGETHER THE SEQUENCE (SEQRES) AND TWO LIGANDS (HET) DVC AND BGC |
| 表記: | BALHIMYCIN IS A TRICYCLIC HEPTAPEPTIDE GLYCOSYLATED BY D-GLUCOSE (RESIDUE 8) ON RESIDUE 4 AND BY 4-OXO-VANCOSAMINE (RESIDUE 9) ON RESIDUE 6. |
| Families: | FAM_000087 |
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | (1S,2S,18S,19R,22S,25S,28S,40S)-2-{[(2S,4S,6S)-4-amino-5,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37-tetrahydroxy-19-{[(2S)-4-methyl-2-(methylamino)pentanoyl]amino}-20,23,26,42,44-pentaoxo-48-{[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2~3,6~.2~14,17~.1~8,12~.1~29,33~.0~10,25~.0~34,39~]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid (non-preferred name) |
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(O)C7c%10cc(O)cc(O)c%10c1c(O)ccc(c1)C8NC(=O)C3c9cc(Oc2ccc(cc2Cl)C(O)C(NC(=O)C(NC)CC(C)C)C(=O)NC(C(=O)N3)CC(=O)N)c(OC4OC(CO)C(O)C(O)C4O)c(Oc5ccc(cc5Cl)C(OC6OC(C)C(O)(O)C(N)(C)C6)C(C(=O)N7)NC8=O)c9 |
| InChI | InChI | 1.03 | InChI=1S/C66H75Cl2N9O25/c1-23(2)12-34(71-5)57(87)76-49-51(83)26-7-10-38(32(67)14-26)98-40-16-28-17-41(56(40)102-64-54(86)53(85)52(84)42(22-78)100-64)99-39-11-8-27(15-33(39)68)55(101-44-21-65(4,70)66(95,96)24(3)97-44)50-62(92)75-48(63(93)94)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(59(89)77-50)74-60(90)47(28)73-58(88)35(20-43(69)82)72-61(49)91/h6-11,13-19,23-24,34-35,42,44,46-55,64,71,78-81,83-86,95-96H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,91)(H,73,88)(H,74,90)(H,75,92)(H,76,87)(H,77,89)(H,93,94)/t24?,34?,35?,42?,44?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,64?,65-/m0/s1 |
| InChIKey | InChI | 1.03 | WGNYATXHHZVWKP-RRLINTIDSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]6C[C@](C)(N)C(O)(O)[C@H](C)O6)[C@@H]7NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c8ccc(O)c(c8)c9c(O)cc(O)cc9[C@H](NC7=O)C(O)=O)c3O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)c(Cl)c2 |
| SMILES | CACTVS | 3.370 | CN[CH](CC(C)C)C(=O)N[CH]1[CH](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[CH](O[CH]6C[C](C)(N)C(O)(O)[CH](C)O6)[CH]7NC(=O)[CH](NC(=O)[CH]4NC(=O)[CH](CC(N)=O)NC1=O)c8ccc(O)c(c8)c9c(O)cc(O)cc9[CH](NC7=O)C(O)=O)c3O[CH]%10O[CH](CO)[CH](O)[CH](O)[CH]%10O)c(Cl)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]1C([C@@](C[C@H](O1)O[C@@H]2c3ccc(c(c3)Cl)Oc4cc5cc(c4O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)Oc7ccc(cc7Cl)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]8c9ccc(c(c9)-c1c(cc(cc1O)O)[C@H](NC(=O)[C@H]2NC8=O)C(=O)O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)(C)N)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1C(C(CC(O1)OC2c3ccc(c(c3)Cl)Oc4cc5cc(c4OC6C(C(C(C(O6)CO)O)O)O)Oc7ccc(cc7Cl)C(C(C(=O)NC(C(=O)NC5C(=O)NC8c9ccc(c(c9)-c1c(cc(cc1O)O)C(NC(=O)C2NC8=O)C(=O)O)O)CC(=O)N)NC(=O)C(CC(C)C)NC)O)(C)N)(O)O |
