PRD_000157
Summary
| Name: | Cephaibol B |
| Formula: | C83 H129 N17 O20 |
| Fomular weight: | 1685.014 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, PHE, AIB, AIB, AIB, DIV, GLY, LEU, DIV, AIB, HYP, GLN, DIV, HYP, AIB, PRO, PHL |
| Non-polymer components: | |
| BIRD class: | Antibiotic |
| Represented as: | polymer |
| Compound Details: | CEPHAIBOL B IS LINEAR PEPTIDE, A MEMBER OF THE PEPTAIBOL FAMILY OF MEMBRANE CHANNEL FORMING PEPTIDES. HERE, CEPHAIBOL B IS REPRESENTED BY THE SEQUENCE (SEQRES) |
| Description: | CEPHAIBOL A 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-[[(2R)-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-butanoyl]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)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)CC)CC(C)C)(C)CC)(C)C)C(NC(=O)C(NC(=O)C(NC(=O)C)Cc5ccccc5)(C)C)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C83H129N17O20/c1-20-81(17,97-70(115)78(11,12)95-69(114)77(9,10)94-68(113)76(7,8)90-63(108)56(86-48(6)102)40-50-32-27-24-28-33-50)71(116)85-43-61(106)88-55(38-47(4)5)64(109)92-82(18,21-2)72(117)96-80(15,16)74(119)99-44-52(103)41-58(99)66(111)89-54(35-36-60(84)105)62(107)93-83(19,22-3)75(120)100-45-53(104)42-59(100)67(112)91-79(13,14)73(118)98-37-29-34-57(98)65(110)87-51(46-101)39-49-30-25-23-26-31-49/h23-28,30-33,47,51-59,101,103-104H,20-22,29,34-46H2,1-19H3,(H2,84,105)(H,85,116)(H,86,102)(H,87,110)(H,88,106)(H,89,111)(H,90,108)(H,91,112)(H,92,109)(H,93,107)(H,94,113)(H,95,114)(H,96,117)(H,97,115)/t51-,52-,53-,54+,55+,56+,57+,58-,59-,81-,82-,83-/m1/s1 |
| InChIKey | InChI | 1.03 | DGKRSIOCIYNNHE-QHWLKIKGSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@@](C)(NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@](C)(CC)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)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)[CH](CC(C)C)NC(=O)CNC(=O)[C](C)(CC)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[CH](Cc1ccccc1)NC(C)=O)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)N[C@](C)(CC)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)(CC)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 |
