PRD_000720
Summary
| Name: | BACILLOMYCIN L-3 |
| Formula: | C35 H50 N10 O16 |
| Fomular weight: | 866.829 |
| Component type: | peptide-like |
| Polymer sequences: | BAL, ASP, DTY, DSG, SER, GLN, DSN, THR |
| Non-polymer components: | |
| BIRD class: | Antibiotic |
| Represented as: | polymer |
| Compound Details: | BACILLOMYCIN L-3 IS A CYCLIC HEPTA-LIPOPEPTIDE. HERE, BACILLOMYCIN ANALOGUE IS REPRESENTED BY THE SEQUENCE (SEQRES) |
| Description: | BACILLOMYCIN ANALOGUE IS A CYCLIC HEPTA-LIPOPEPTIDE WITH 8 AMINO-ACIDS OF CONFIGURATION LLDDLLDL THE BETA-ALANINE IS LINKED VIA A PEPTIDE BOND TO BOTH RESIDUES 2 AND 8. |
| Families: | FAM_000406 |
| Program | Version | Name |
| ACDLabs | 12.01 | [(2S,5R,8R,11S,14S,17R,20S)-8-(2-amino-2-oxoethyl)-14-(3-amino-3-oxopropyl)-5-(4-hydroxybenzyl)-20-[(1R)-1-hydroxyethyl]-11,17-bis(hydroxymethyl)-3,6,9,12,15,18,21,25-octaoxo-1,4,7,10,13,16,19,22-octaazacyclopentacosan-2-yl]acetic acid |
| OpenEye OEToolkits | 1.7.6 | 2-[(2S,5R,8R,11S,14S,17R,20S)-8-(2-azanyl-2-oxidanylidene-ethyl)-14-(3-azanyl-3-oxidanylidene-propyl)-11,17-bis(hydroxymethyl)-5-[(4-hydroxyphenyl)methyl]-20-[(1R)-1-oxidanylethyl]-3,6,9,12,15,18,21,25-octakis(oxidanylidene)-1,4,7,10,13,16,19,22-octazacyclopentacos-2-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCC(=O)N1)C(O)C)CO)CCC(=O)N)CO)CC(=O)N)Cc2ccc(O)cc2 |
| InChI | InChI | 1.03 | InChI=1S/C35H50N10O16/c1-15(48)28-35(61)38-9-8-26(52)39-21(12-27(53)54)32(58)41-19(10-16-2-4-17(49)5-3-16)30(56)42-20(11-25(37)51)31(57)44-22(13-46)33(59)40-18(6-7-24(36)50)29(55)43-23(14-47)34(60)45-28/h2-5,15,18-23,28,46-49H,6-14H2,1H3,(H2,36,50)(H2,37,51)(H,38,61)(H,39,52)(H,40,59)(H,41,58)(H,42,56)(H,43,55)(H,44,57)(H,45,60)(H,53,54)/t15-,18+,19-,20-,21+,22+,23-,28+/m1/s1 |
| InChIKey | InChI | 1.03 | HBHOERVMAWJIDP-QKTARDBHSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(O)=O)NC(=O)CCNC1=O |
| SMILES | CACTVS | 3.370 | C[CH](O)[CH]1NC(=O)[CH](CO)NC(=O)[CH](CCC(N)=O)NC(=O)[CH](CO)NC(=O)[CH](CC(N)=O)NC(=O)[CH](Cc2ccc(O)cc2)NC(=O)[CH](CC(O)=O)NC(=O)CCNC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]([C@H]1C(=O)NCCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CO)CCC(=O)N)CO)CC(=O)N)Cc2ccc(cc2)O)CC(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C1C(=O)NCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CO)CCC(=O)N)CO)CC(=O)N)Cc2ccc(cc2)O)CC(=O)O)O |
