PRD_000161
Summary
| Name: | Antiamoebin 1 |
| Formula: | C82 H127 N17 O20 |
| Fomular weight: | 1670.988 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, PHE, AIB, AIB, AIB, DIV, GLY, LEU, AIB, AIB, HYP, GLN, DIV, HYP, AIB, PRO, PHL |
| Non-polymer components: | |
| BIRD class: | Antibiotic |
| Represented as: | polymer |
| Compound Details: | ANTIAMOEBIN I IS LINEAR PEPTIDE, A MEMBER OF THE PEPTAIBOL FAMILY OF MEMBRANE CHANNEL FORMING PEPTIDES. HERE, ANTIAMOEBIN I IS REPRESENTED BY THE SEQUENCE (SEQRES) |
| Description: | ANTIAMOEBIN I IS A HEXADECAMERIC HELICAL PEPTIDE. THE N-TERM IS ACETYLATED (RESIDUE 0) |
| Families: | FAM_000065 |
| Program | Version | Name |
| ACDLabs | 12.01 | There are more than 8 acyclic senior suffix groups! |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-[[(2S,4R)-1-[2-[[2-[[(2S)-2-[2-[[(2R)-2-[[2-[[2-[[2-[[(2S)-2-acetamido-3-phenyl-propanoyl]amino]-2-methyl-propanoyl]amino]-2-methyl-propanoyl]amino]-2-methyl-propanoyl]amino]-2-methyl-butanoyl]amino]ethanoylamino]-4-methyl-pentanoyl]amino]-2-methyl-propanoyl]amino]-2-methyl-propanoyl]-4-oxidanyl-pyrrolidin-2-yl]carbonylamino]-N-[(2R)-2-methyl-1-[(2S,4R)-2-[[2-methyl-1-oxidanylidene-1-[(2S)-2-[[(2S)-1-oxidanyl-3-phenyl-propan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]pentanediamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CC(O)CC1C(=O)NC(C(=O)NC(C(=O)N4C(C(=O)NC(C(=O)N3C(C(=O)NC(Cc2ccccc2)CO)CCC3)(C)C)CC(O)C4)(C)CC)CCC(=O)N)(C)C)(C)C)CC(C)C)(C)CC)(C)C)(C)C)C(NC(=O)C(NC(=O)C)Cc5ccccc5)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C82H127N17O20/c1-20-81(18,96-70(115)78(12,13)94-69(114)77(10,11)93-67(112)75(6,7)90-63(108)55(85-47(5)101)39-49-31-26-23-27-32-49)71(116)84-42-60(105)87-54(37-46(3)4)62(107)89-76(8,9)68(113)95-80(16,17)73(118)98-43-51(102)40-57(98)65(110)88-53(34-35-59(83)104)61(106)92-82(19,21-2)74(119)99-44-52(103)41-58(99)66(111)91-79(14,15)72(117)97-36-28-33-56(97)64(109)86-50(45-100)38-48-29-24-22-25-30-48/h22-27,29-32,46,50-58,100,102-103H,20-21,28,33-45H2,1-19H3,(H2,83,104)(H,84,116)(H,85,101)(H,86,109)(H,87,105)(H,88,110)(H,89,107)(H,90,108)(H,91,111)(H,92,106)(H,93,112)(H,94,114)(H,95,113)(H,96,115)/t50-,51-,52-,53-,54-,55+,56?,57-,58-,81-,82-/m1/s1 |
| InChIKey | InChI | 1.03 | LGSGBGFDMUQNNJ-CWLSIFGJSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@@](C)(NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@](C)(CC)C(=O)N3C[C@H](O)C[C@H]3C(=O)NC(C)(C)C(=O)N4CCC[C@H]4C(=O)N[C@H](CO)Cc5ccccc5 |
| SMILES | CACTVS | 3.370 | CC[C](C)(NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[CH](Cc1ccccc1)NC(C)=O)C(=O)NCC(=O)N[CH](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N2C[CH](O)C[CH]2C(=O)N[CH](CCC(N)=O)C(=O)N[C](C)(CC)C(=O)N3C[CH](O)C[CH]3C(=O)NC(C)(C)C(=O)N4CCC[CH]4C(=O)N[CH](CO)Cc5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@](C)(C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@](C)(CC)C(=O)N2C[C@@H](C[C@H]2C(=O)NC(C)(C)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc4ccccc4)CO)O)O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](Cc5ccccc5)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)(C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N1CC(CC1C(=O)NC(CCC(=O)N)C(=O)NC(C)(CC)C(=O)N2CC(CC2C(=O)NC(C)(C)C(=O)N3CCCC3C(=O)NC(Cc4ccccc4)CO)O)O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(Cc5ccccc5)NC(=O)C |
