PRD_002467
Summary
| Name: | Mycoplanecin A |
| Formula: | C61 H102 N10 O13 |
| Fomular weight: | 1183.522 |
| Component type: | peptide-like |
| Polymer sequences: | 2KT, MVA, V3C, NZC, LEU, MP8, HLX, MVA, PRO, MLU, GLY |
| Non-polymer components: | |
| BIRD class: | Antimicrobial |
| Represented as: | polymer |
| Compound Details: | Antimycobacterial |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},4~{R})-4-ethyl-~{N}-methyl-1-[(2~{S})-3-methyl-2-[methyl(2-oxidanylidenebutanoyl)amino]butanoyl]-~{N}-[(3~{S},6~{S},9~{S},11~{R},15~{S},18~{S},19~{R},25~{R},28~{S})-4,11,19,26-tetramethyl-6-(3-methylbutyl)-15,25-bis(2-methylpropyl)-2,5,8,14,17,21,24,27-octakis(oxidanylidene)-3-propan-2-yl-20-oxa-1,4,7,13,16,23,26-heptazatricyclo[26.3.0.0^{9,13}]hentriacontan-18-yl]pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C61H102N10O13/c1-19-40-29-46(71(32-40)61(83)50(37(11)12)67(17)59(81)47(72)20-2)58(80)68(18)51-39(14)84-48(73)30-62-52(74)44(27-35(7)8)65(15)57(79)43-22-21-25-69(43)60(82)49(36(9)10)66(16)55(77)41(24-23-33(3)4)63-53(75)45-28-38(13)31-70(45)56(78)42(26-34(5)6)64-54(51)76/h33-46,49-51H,19-32H2,1-18H3,(H,62,74)(H,63,75)(H,64,76)/t38-,39-,40-,41+,42+,43+,44-,45+,46+,49+,50+,51+/m1/s1 |
| InChIKey | InChI | 1.06 | ICFLLAYTOVAMGO-TWDQECAASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)C)N(C)C(=O)C(=O)CC)C(=O)N(C)[C@H]2[C@@H](C)OC(=O)CNC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]3CCCN3C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CCC(C)C)NC(=O)[C@@H]4C[C@@H](C)CN4C(=O)[C@H](CC(C)C)NC2=O |
| SMILES | CACTVS | 3.385 | CC[CH]1C[CH](N(C1)C(=O)[CH](C(C)C)N(C)C(=O)C(=O)CC)C(=O)N(C)[CH]2[CH](C)OC(=O)CNC(=O)[CH](CC(C)C)N(C)C(=O)[CH]3CCCN3C(=O)[CH](C(C)C)N(C)C(=O)[CH](CCC(C)C)NC(=O)[CH]4C[CH](C)CN4C(=O)[CH](CC(C)C)NC2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)C)N(C)C(=O)C(=O)CC)C(=O)N(C)[C@H]2[C@H](OC(=O)CNC(=O)[C@H](N(C(=O)[C@@H]3CCCN3C(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H]4C[C@H](CN4C(=O)[C@@H](NC2=O)CC(C)C)C)CCC(C)C)C)C(C)C)C)CC(C)C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC1CC(N(C1)C(=O)C(C(C)C)N(C)C(=O)C(=O)CC)C(=O)N(C)C2C(OC(=O)CNC(=O)C(N(C(=O)C3CCCN3C(=O)C(N(C(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(C)C)C)CCC(C)C)C)C(C)C)C)CC(C)C)C |
