PRD_000160
Summary
| Name: | TRICHOTOXIN A50E |
| Formula: | C78 H136 N20 O21 |
| Fomular weight: | 1690.036 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, AIB, GLY, AIB, LEU, AIB, GLN, AIB, AIB, AIB, ALA, ALA, AIB, PRO, LEU, AIB, AIB, GLN, VOL |
| Non-polymer components: | |
| BIRD class: | Antibiotic |
| Represented as: | polymer |
| Compound Details: | TRICHOTOXIN_A50E IS LINEAR PEPTIDE, A MEMBER OF THE PEPTAIBOL FAMILY OF MEMBRANE CHANNEL FORMING PEPTIDES. HERE, TRICHOTOXIN_A50E IS REPRESENTED BY THE SEQUENCE (SEQRES) |
| Description: | TRICHOTOXIN_A50E IS AN OCTADECAMERIC HELICAL PEPTIDE. THE N-TERM IS ACETYLATED (RESIDUE 0) |
| Families: | FAM_000065 |
| Program | Version | Name |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[2-[(2-acetamido-2-methyl-propanoyl)amino]ethanoylamino]-2-methyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-2-methyl-propanoyl]amino]-5-azanyl-5-oxidanylidene-pentanoyl]amino]-2-methyl-propanoyl]amino]-2-methyl-propanoyl]amino]-2-methyl-propanoyl]amino]propanoyl]amino]propanoyl]amino]-2-methyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoyl]amino]-2-methyl-propanoyl]amino]-2-methyl-propanoyl]amino]-N-[(2S)-3-methyl-1-oxidanyl-butan-2-yl]pentanediamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C78H136N20O21/c1-39(2)35-47(58(108)94-76(22,23)66(116)95-74(18,19)65(115)86-45(30-32-51(79)101)56(106)85-49(38-99)41(5)6)84-60(110)50-29-28-34-98(50)69(119)78(26,27)91-55(105)43(8)82-54(104)42(7)83-62(112)73(16,17)96-68(118)77(24,25)97-67(117)75(20,21)92-57(107)46(31-33-52(80)102)87-64(114)72(14,15)93-59(109)48(36-40(3)4)88-63(113)71(12,13)90-53(103)37-81-61(111)70(10,11)89-44(9)100/h39-43,45-50,99H,28-38H2,1-27H3,(H2,79,101)(H2,80,102)(H,81,111)(H,82,104)(H,83,112)(H,84,110)(H,85,106)(H,86,115)(H,87,114)(H,88,113)(H,89,100)(H,90,103)(H,91,105)(H,92,107)(H,93,109)(H,94,108)(H,95,116)(H,96,118)(H,97,117)/t42-,43-,45-,46-,47-,48-,49+,50-/m0/s1 |
| InChIKey | InChI | 1.03 | IGHGTKZUDTUTFF-ZWPGPYGBSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)NC(=O)CNC(=O)C(C)(C)NC(C)=O)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)C(C)C |
| SMILES | CACTVS | 3.370 | CC(C)C[CH](NC(=O)[CH]1CCCN1C(=O)C(C)(C)NC(=O)[CH](C)NC(=O)[CH](C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[CH](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[CH](CC(C)C)NC(=O)C(C)(C)NC(=O)CNC(=O)C(C)(C)NC(C)=O)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](CO)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@H](CO)C(C)C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](CCC(=O)N)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)NC(=O)CNC(=O)C(C)(C)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(=O)N)C(=O)NC(CO)C(C)C)NC(=O)C1CCCN1C(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CCC(=O)N)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(C)(C)NC(=O)CNC(=O)C(C)(C)NC(=O)C |
