PRD_000485
Summary
| Name: | Deglucobalhimycin |
| Formula: | C60 H65 Cl2 N9 O20 |
| Fomular weight: | 1303.112 |
| Component type: | peptide-like |
| Polymer sequences: | MLU, OMZ, ASN, GHP, GHP, OMY, 3FG |
| Non-polymer components: | |
| BIRD class: | Antibiotic, Antimicrobial |
| Represented as: | polymer |
| Compound Details: | 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 A MONOSACCHARIDES: (2R,4S,6S)-4-AZANYL-4,6-DIMETHYL-OXANE-2,5,5-TRIOL HERE, DEGLUCOBALHIMYCIN IS REPRESENTED GROUPING TOGETHER THE SEQUENCE (SEQRES) AND ONE LIGAND (HET) DVC. |
| Description: | DEGLUCOBALHIMYCIN LACKS THE D-GLUCOSE COMPONENT OF BALHIMYCIN CONSISTING OF THE TRICYCLIC HEPTAPEPTIDE AND (2R,4S,6S)-4-AZANYL-4,6-DIMETHYL-OXANE-2,5,5-TRIOL ONLY LINKED TO RESIDUE 6. |
| Families: | FAM_000087 |
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,2S,18R,19R,22S,25S,28S,40S)-2-{[(2R,4S,6S)-4-amino-5,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37,48-pentahydroxy-19-{[(2S)-4-methyl-2-(methylamino)pentanoyl]amino}-20,23,26,42,44-pentaoxo-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) |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C6c9cc(O)cc(O)c9c1c(O)ccc(c1)C7NC(=O)C3c8cc(Oc2ccc(cc2Cl)C(O)C(NC(=O)C(NC)CC(C)C)C(=O)NC(C(=O)N3)CC(=O)N)c(O)c(Oc4ccc(cc4Cl)C(OC5OC(C)C(O)(O)C(N)(C)C5)C(C(=O)N6)NC7=O)c8 |
| InChI | InChI | 1.03 | InChI=1S/C60H65Cl2N9O20/c1-22(2)12-33(65-5)52(78)70-47-49(76)25-7-10-37(31(61)14-25)89-39-16-27-17-40(50(39)77)90-38-11-8-26(15-32(38)62)51(91-42-21-59(4,64)60(86,87)23(3)88-42)48-57(83)69-46(58(84)85)30-18-28(72)19-36(74)43(30)29-13-24(6-9-35(29)73)44(54(80)71-48)68-55(81)45(27)67-53(79)34(20-41(63)75)66-56(47)82/h6-11,13-19,22-23,33-34,42,44-49,51,65,72-74,76-77,86-87H,12,20-21,64H2,1-5H3,(H2,63,75)(H,66,82)(H,67,79)(H,68,81)(H,69,83)(H,70,78)(H,71,80)(H,84,85)/t23-,33-,34-,42-,44?,45?,46-,47+,48-,49+,51+,59-/m0/s1 |
| InChIKey | InChI | 1.03 | ABWSMPORYONAHZ-YWEMYBERSA-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(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)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)Oc6ccc(cc6Cl)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7c8ccc(c(c8)-c9c(cc(cc9O)O)[C@H](NC(=O)[C@H]2NC7=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(c4O)Oc6ccc(cc6Cl)C(C(C(=O)NC(C(=O)NC5C(=O)NC7c8ccc(c(c8)-c9c(cc(cc9O)O)C(NC(=O)C2NC7=O)C(=O)O)O)CC(=O)N)NC(=O)C(CC(C)C)NC)O)(C)N)(O)O |
