PRD_000813
Summary
| Name: | Glyco-Arylomycin |
| Formula: | C53 H78 N6 O16 |
| Fomular weight: | 1055.217 |
| Component type: | peptide-like |
| Polymer sequences: | DSE, DAL, GLY, 02V, ALA, TYR |
| Non-polymer components: | |
| BIRD class: | Antibiotic |
| Represented as: | polymer |
| Description: | BAL4850C IS A VARIANT OF THE LIPOGLYCO ARYLOMYCIN HERE BAL4850C IS REPRESENTED BY GROUPING TOGETHER THE SEQUENCE, THE LIPID (O2U) AND RHAMNOSE. |
| Program | Version | Name |
| ACDLabs | 12.01 | N-methyl-N-(14-methylhexadec-9-enoyl)-D-seryl-D-alanyl-N-[(7S,10S,13S)-13-carboxy-3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-4,18-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 |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N(C)C(C(=O)NC(C(=O)NCC(=O)N(C)C3C(=O)NC(C(=O)NC(C(=O)O)Cc4ccc(O)c(c2c(OC1OC(C(O)C(O)C1O)C)c(O)cc3c2)c4)C)C)CO)CCCCCCC/C=C/CCCC(C)CC |
| InChI | InChI | 1.03 | InChI=1S/C53H78N6O16/c1-8-29(2)19-17-15-13-11-9-10-12-14-16-18-20-41(63)58(6)38(28-60)50(70)55-30(3)48(68)54-27-42(64)59(7)43-34-25-36(47(40(62)26-34)75-53-46(67)45(66)44(65)32(5)74-53)35-23-33(21-22-39(35)61)24-37(52(72)73)57-49(69)31(4)56-51(43)71/h11,13,21-23,25-26,29-32,37-38,43-46,53,60-62,65-67H,8-10,12,14-20,24,27-28H2,1-7H3,(H,54,68)(H,55,70)(H,56,71)(H,57,69)(H,72,73)/t29?,30-,31+,32+,37+,38-,43+,44+,45-,46-,53+/m1/s1 |
| InChIKey | InChI | 1.03 | FYHGGCSIFHBXQR-ZWUAQBGXSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCC(C)CCCC=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)c3cc1cc(O)c3O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(O)=O |
| SMILES | CACTVS | 3.370 | CCC(C)CCCC=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)c3cc1cc(O)c3O[CH]4O[CH](C)[CH](O)[CH](O)[CH]4O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCC(C)CCCC=CCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@H]1c2cc(c(c(c2)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)-c4cc(ccc4O)C[C@H](NC(=O)[C@@H](NC1=O)C)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)CCCC=CCCCCCCCC(=O)N(C)C(CO)C(=O)NC(C)C(=O)NCC(=O)N(C)C1c2cc(c(c(c2)O)OC3C(C(C(C(O3)C)O)O)O)-c4cc(ccc4O)CC(NC(=O)C(NC1=O)C)C(=O)O |
