PRD_000186
Summary
| Name: | EFRAPEPTIN C |
| Formula: | C80 H138 N18 O16 |
| Fomular weight: | 1608.063 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, YCP, AIB, YCP, AIB, AIB, LEU, BAL, GLY, AIB, AIB, YCP, AIB, GLY, LEU, AIB, TLX |
| Non-polymer components: | |
| BIRD class: | Antimicrobial |
| Represented as: | polymer |
| Compound Details: | EFRAPEPTIN C IS A MEMBER OF CLOSELY RELATED LINEAR AMPHIPHILIC PEPTIDE ANTIBIOTICS. MEMBERS OF THIS FAMILY HAVE AN ACETYLATED PIPECOLIC AT THE N-TERM AND AT THE C-TERM A MODIFIED LEUCINE WITH AN ATTACHED HETEROCYCLIC RING STRUCTURE. HERE, EFRAPEPTIN C IS REPRESENTED BY THE SEQUENCE (SEQRES) |
| Description: | EFRAPEPTIN C IS A LINEAR PEPTIDE, WITH ACETYLATED (ACE) PIPECOLIC ACID (YCP) AT THE N-TERMINUS AND A MODIFIED LEUCINE AT THE C-TERM (TLX) |
| Families: | FAM_000079 |
| Program | Version | Name |
| ACDLabs | 12.01 | There are more than 8 acyclic senior suffix groups! |
| OpenEye OEToolkits | 1.7.6 | (2S)-N-[1-[(2S)-2-[[1-[[1-[[(2S)-1-[[3-[[2-[[1-[[1-[(2S)-2-[[1-[[2-[[(2S)-1-[[1-[[(2S)-1-[(8aR)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl]-4-methyl-pentan-2-yl]amino]-2-methyl-1-oxidanylidene-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-2-methyl-1-oxidanylidene-propan-2-yl]carbamoyl]piperidin-1-yl]-2-methyl-1-oxidanylidene-propan-2-yl]amino]-2-methyl-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-3-oxidanylidene-propyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-2-methyl-1-oxidanylidene-propan-2-yl]amino]-2-methyl-1-oxidanylidene-propan-2-yl]carbamoyl]piperidin-1-yl]-2-methyl-1-oxidanylidene-propan-2-yl]-1-ethanoyl-piperidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N1CCCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCC(=O)NCC(=O)NC(C(=O)NC(C(=O)N2CCCCC2C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)CN4CCCN3CCCC34)(C)C)CC(C)C)(C)C)(C)C)(C)C)CC(C)C)(C)C)(C)C)C(NC(=O)C5N(C(=O)C)CCCC5)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C80H138N18O16/c1-48(2)42-52(47-95-38-29-37-94-36-28-33-61(94)95)84-68(109)75(10,11)88-63(104)54(44-50(5)6)85-59(101)45-83-67(108)74(8,9)89-65(106)56-31-24-27-41-98(56)73(114)80(20,21)93-70(111)77(14,15)87-60(102)46-82-58(100)34-35-81-62(103)53(43-49(3)4)86-69(110)76(12,13)92-71(112)78(16,17)90-66(107)57-32-23-26-40-97(57)72(113)79(18,19)91-64(105)55-30-22-25-39-96(55)51(7)99/h48-50,52-57,61H,22-47H2,1-21H3,(H,81,103)(H,82,100)(H,83,108)(H,84,109)(H,85,101)(H,86,110)(H,87,102)(H,88,104)(H,89,106)(H,90,107)(H,91,105)(H,92,112)(H,93,111) |
| InChIKey | InChI | 1.03 | GTIBOEWQVGCNQF-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@@H](CN1CCCN2CCC[C@@H]12)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)C(C)(C)NC(=O)[C@@H]3CCCCN3C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)CNC(=O)CCNC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@@H]4CCCCN4C(=O)C(C)(C)NC(=O)[C@@H]5CCCCN5C(C)=O |
| SMILES | CACTVS | 3.370 | CC(C)C[CH](CN1CCCN2CCC[CH]12)NC(=O)C(C)(C)NC(=O)[CH](CC(C)C)NC(=O)CNC(=O)C(C)(C)NC(=O)[CH]3CCCCN3C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)CNC(=O)CCNC(=O)[CH](CC(C)C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[CH]4CCCCN4C(=O)C(C)(C)NC(=O)[CH]5CCCCN5C(C)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)C[C@@H](CN1CCCN2[C@H]1CCC2)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)C(C)(C)NC(=O)[C@@H]3CCCCN3C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)CNC(=O)CCNC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@@H]4CCCCN4C(=O)C(C)(C)NC(=O)[C@@H]5CCCCN5C(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(CN1CCCN2C1CCC2)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(C)(C)NC(=O)C3CCCCN3C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)CNC(=O)CCNC(=O)C(CC(C)C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C4CCCCN4C(=O)C(C)(C)NC(=O)C5CCCCN5C(=O)C |
