PRD_000185
Summary
| Name: | SURFACTIN nC15 |
| Formula: | C52 H91 N7 O13 |
| Fomular weight: | 1022.318 |
| Component type: | peptide-like |
| Polymer sequences: | GLU, LEU, DLE, VAL, ASP, DLE, LEU |
| Non-polymer components: | |
| BIRD class: | Antibiotic |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | 3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-(propan-2-yl)-25-undecyl-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-21-yl]propanoic acid |
| OpenEye OEToolkits | 1.7.6 | 3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(2-hydroxy-2-oxoethyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octakis(oxidanylidene)-12-propan-2-yl-25-undecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CC1C(=O)NC(C(=O)NC(C(=O)OC(CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)C)CC(C)C)CC(C)C)CCC(=O)O)CCCCCCCCCCC)CC(C)C)CC(C)C |
| InChI | InChI | 1.03 | InChI=1S/C52H91N7O13/c1-12-13-14-15-16-17-18-19-20-21-35-28-42(60)53-36(22-23-43(61)62)46(65)54-37(24-30(2)3)47(66)56-39(26-32(6)7)50(69)59-45(34(10)11)51(70)57-40(29-44(63)64)49(68)55-38(25-31(4)5)48(67)58-41(27-33(8)9)52(71)72-35/h30-41,45H,12-29H2,1-11H3,(H,53,60)(H,54,65)(H,55,68)(H,56,66)(H,57,70)(H,58,67)(H,59,69)(H,61,62)(H,63,64)/t35-,36+,37+,38-,39-,40+,41+,45+/m1/s1 |
| InChIKey | InChI | 1.03 | AFWTZXXDGQBIKW-JIXKVBNCSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCCCCCCCCC[C@@H]1CC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O1 |
| SMILES | CACTVS | 3.370 | CCCCCCCCCCC[CH]1CC(=O)N[CH](CCC(O)=O)C(=O)N[CH](CC(C)C)C(=O)N[CH](CC(C)C)C(=O)N[CH](C(C)C)C(=O)N[CH](CC(O)=O)C(=O)N[CH](CC(C)C)C(=O)N[CH](CC(C)C)C(=O)O1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCCCCCCCCC[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)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCCCCCCCCCC1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O |
