PRD_000483
Summary
| Name: | Bacillomycin Lc |
| Formula: | C47 H74 N10 O16 |
| Fomular weight: | 1035.148 |
| Component type: | peptide-like |
| Polymer sequences: | AFC, ASN, DTY, DSG, SER, GLU, DSN, THR |
| Non-polymer components: | |
| BIRD class: | Antibiotic |
| Represented as: | polymer |
| Compound Details: | BACILLOMYCIN LC IS A CYCLIC HEPTA-LIPOPETIDE. HERE, BACILLOMYCIN IS REPRESENTED BY THE SEQUENCE (SEQRES) |
| Description: | BACILLOMYCIN LC IS A CYCLIC HEPTA-LIPOPETIDE WITH 7 AMINO-ACIDS OF CONFIGURATION LDDLLDL AND ONE D-BETA-AMINO CARBOXYLIC ACID. THE FATTY ACID IS LINKED VIA A PEPTID BOND TO BOTH RESIDUES 2 AND 8. |
| Families: | FAM_000406 |
| Program | Version | Name |
| ACDLabs | 12.01 | 3-{(3S,6R,9S,12S,15R,18R,21S,25R)-15,21-bis(2-amino-2-oxoethyl)-18-(4-hydroxybenzyl)-3-[(1R)-1-hydroxyethyl]-6,12-bis(hydroxymethyl)-25-[(9R)-9-methylundecyl]-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octaazacyclopentacosan-9-yl}propanoic acid |
| OpenEye OEToolkits | 1.7.6 | 3-[(3S,6R,9S,12S,15R,18R,21S,25R)-15,21-bis(2-azanyl-2-oxidanylidene-ethyl)-6,12-bis(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-25-[(9R)-9-methylundecyl]-3-[(1R)-1-oxidanylethyl]-2,5,8,11,14,17,20,23-octakis(oxidanylidene)-1,4,7,10,13,16,19,22-octazacyclopentacos-9-yl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CCC1C(=O)NC(C(=O)NC(C(=O)NC(CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CO)CC(=O)N)Cc2ccc(O)cc2)CC(=O)N)CCCCCCCCC(C)CC)C(O)C)CO |
| InChI | InChI | 1.03 | InChI=1S/C47H74N10O16/c1-4-25(2)11-9-7-5-6-8-10-12-28-20-38(64)51-32(21-36(48)62)43(69)53-31(19-27-13-15-29(61)16-14-27)42(68)54-33(22-37(49)63)44(70)56-34(23-58)45(71)52-30(17-18-39(65)66)41(67)55-35(24-59)46(72)57-40(26(3)60)47(73)50-28/h13-16,25-26,28,30-35,40,58-61H,4-12,17-24H2,1-3H3,(H2,48,62)(H2,49,63)(H,50,73)(H,51,64)(H,52,71)(H,53,69)(H,54,68)(H,55,67)(H,56,70)(H,57,72)(H,65,66)/t25-,26-,28-,30+,31-,32+,33-,34+,35-,40+/m1/s1 |
| InChIKey | InChI | 1.03 | NQVXMDQIMLSRNG-XKRGSJKJSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@@H](C)CCCCCCCC[C@@H]1CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1 |
| SMILES | CACTVS | 3.370 | CC[CH](C)CCCCCCCC[CH]1CC(=O)N[CH](CC(N)=O)C(=O)N[CH](Cc2ccc(O)cc2)C(=O)N[CH](CC(N)=O)C(=O)N[CH](CO)C(=O)N[CH](CCC(O)=O)C(=O)N[CH](CO)C(=O)N[CH]([CH](C)O)C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@@H](C)CCCCCCCC[C@@H]1CC(=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)N[C@H](C(=O)N1)[C@@H](C)O)CO)CCC(=O)O)CO)CC(=O)N)Cc2ccc(cc2)O)CC(=O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)CCCCCCCCC1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)O)CO)CCC(=O)O)CO)CC(=O)N)Cc2ccc(cc2)O)CC(=O)N |
