PRD_000163
Summary
| Name: | Alamethicin |
| Formula: | C92 H150 N22 O25 |
| Fomular weight: | 1964.308 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, AIB, PRO, AIB, ALA, AIB, ALA, GLN, AIB, VAL, AIB, GLY, LEU, AIB, PRO, VAL, AIB, AIB, GLU, GLN, PHL |
| Non-polymer components: | |
| BIRD class: | Antibiotic |
| Represented as: | polymer |
| Compound Details: | ALAMETHICIN F30 IS LINEAR PEPTIDE, A MEMBER OF THE PEPTAIBOL FAMILY OF MEMBRANE CHANNEL FORMING PEPTIDES. HERE, ALAMETHICIN F30 IS REPRESENTED BY THE SEQUENCE (SEQRES) |
| Description: | ALAMETHICIN F30 IS AN EICOSAMERIC HELICAL PEPTIDE. THE N-TERM IS ACETYLATED (RESIDUE 0) |
| Families: | FAM_000065 |
| Program | Version | Name |
| OpenEye OEToolkits | 1.7.6 | (4S)-4-[[2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-1-(2-acetamido-2-methyl-propanoyl)pyrrolidin-2-yl]carbonylamino]-2-methyl-propanoyl]amino]propanoyl]amino]-2-methyl-propanoyl]amino]propanoyl]amino]-5-azanyl-5-oxidanylidene-pentanoyl]amino]-2-methyl-propanoyl]amino]-3-methyl-butanoyl]amino]-2-methyl-propanoyl]amino]ethanoylamino]-4-methyl-pentanoyl]amino]-2-methyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-butanoyl]amino]-2-methyl-propanoyl]amino]-2-methyl-propanoyl]amino]-5-[[(2S)-5-azanyl-1,5-bis(oxidanylidene)-1-[[(2S)-1-oxidanyl-3-phenyl-propan-2-yl]amino]pentan-2-yl]amino]-5-oxidanylidene-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C92H150N22O25/c1-47(2)43-58(72(127)108-92(24,25)84(139)113-41-29-33-59(113)73(128)103-65(48(3)4)75(130)111-90(20,21)82(137)112-89(18,19)80(135)102-56(37-40-64(120)121)70(125)101-55(35-38-61(93)117)69(124)98-54(46-115)44-53-31-27-26-28-32-53)99-63(119)45-95-77(132)85(10,11)110-76(131)66(49(5)6)104-81(136)88(16,17)107-71(126)57(36-39-62(94)118)100-67(122)50(7)96-78(133)86(12,13)106-68(123)51(8)97-79(134)87(14,15)109-74(129)60-34-30-42-114(60)83(138)91(22,23)105-52(9)116/h26-28,31-32,47-51,54-60,65-66,115H,29-30,33-46H2,1-25H3,(H2,93,117)(H2,94,118)(H,95,132)(H,96,133)(H,97,134)(H,98,124)(H,99,119)(H,100,122)(H,101,125)(H,102,135)(H,103,128)(H,104,136)(H,105,116)(H,106,123)(H,107,126)(H,108,127)(H,109,129)(H,110,131)(H,111,130)(H,112,137)(H,120,121)/t50-,51-,54-,55-,56-,57-,58-,59-,60-,65-,66-/m0/s1 |
| InChIKey | InChI | 1.03 | LGHSQOCGTJHDIL-UTXLBGCNSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@H](NC(=O)CNC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(C)=O)C(C)C)C(=O)NC(C)(C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)Cc3ccccc3 |
| SMILES | CACTVS | 3.370 | CC(C)C[CH](NC(=O)CNC(=O)C(C)(C)NC(=O)[CH](NC(=O)C(C)(C)NC(=O)[CH](CCC(N)=O)NC(=O)[CH](C)NC(=O)C(C)(C)NC(=O)[CH](C)NC(=O)C(C)(C)NC(=O)[CH]1CCCN1C(=O)C(C)(C)NC(C)=O)C(C)C)C(=O)NC(C)(C)C(=O)N2CCC[CH]2C(=O)N[CH](C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[CH](CCC(O)=O)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](CO)Cc3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)NC(C)(C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](Cc2ccccc2)CO)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@@H]3CCCN3C(=O)C(C)(C)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(Cc2ccccc2)CO)NC(=O)CNC(=O)C(C)(C)NC(=O)C(C(C)C)NC(=O)C(C)(C)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C3CCCN3C(=O)C(C)(C)NC(=O)C |
