PRD_000828
Summary
| Name: | Trichovirin I-4A |
| Formula: | C67 H115 N15 O16 |
| Fomular weight: | 1386.721 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, AIB, ASN, LEU, AIB, PRO, ALA, VAL, AIB, PRO, AIB, LEU, AIB, PRO, DCL |
| Non-polymer components: | |
| BIRD class: | Antibiotic |
| Represented as: | polymer |
| 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-[(2-acetamido-2-methyl-propanoyl)amino]-N-[(2S)-4-methyl-1-[[2-methyl-1-[(2S)-2-[[(2S)-1-[[(2S)-3-methyl-1-[[2-methyl-1-[(2S)-2-[[2-methyl-1-[[(2S)-4-methyl-1-[[2-methyl-1-[(2S)-2-[[(2S)-4-methyl-1-oxidanyl-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]butanediamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NC(C(=O)NC(C(=O)N1C(C(=O)NC(CC(C)C)CO)CCC1)(C)C)CC(C)C)(C)C)C3N(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C2N(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)(C)C)CC(=O)N)CC(C)C)(C)C)CCC2)C)C(C)C)(C)C)CCC3 |
| InChI | InChI | 1.03 | InChI=1S/C67H115N15O16/c1-35(2)30-41(34-83)70-55(91)46-25-22-28-81(46)61(97)66(17,18)77-53(89)43(32-37(5)6)72-59(95)64(13,14)78-56(92)47-26-23-29-82(47)62(98)67(19,20)79-57(93)49(38(7)8)74-50(86)39(9)69-54(90)45-24-21-27-80(45)60(96)65(15,16)76-52(88)42(31-36(3)4)71-51(87)44(33-48(68)85)73-58(94)63(11,12)75-40(10)84/h35-39,41-47,49,83H,21-34H2,1-20H3,(H2,68,85)(H,69,90)(H,70,91)(H,71,87)(H,72,95)(H,73,94)(H,74,86)(H,75,84)(H,76,88)(H,77,89)(H,78,92)(H,79,93)/t39-,41-,42-,43-,44-,45-,46-,47-,49-/m0/s1 |
| InChIKey | InChI | 1.03 | GPFKGNQFPJMSNY-KGPANAICSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@@H](CO)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)NC(=O)[C@@H]2CCCN2C(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]3CCCN3C(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)C(C)(C)NC(C)=O)C(C)C |
| SMILES | CACTVS | 3.370 | CC(C)C[CH](CO)NC(=O)[CH]1CCCN1C(=O)C(C)(C)NC(=O)[CH](CC(C)C)NC(=O)C(C)(C)NC(=O)[CH]2CCCN2C(=O)C(C)(C)NC(=O)[CH](NC(=O)[CH](C)NC(=O)[CH]3CCCN3C(=O)C(C)(C)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(N)=O)NC(=O)C(C)(C)NC(C)=O)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)CO)NC(=O)[C@@H]3CCCN3C(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)C(C)(C)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(CO)NC(=O)C1CCCN1C(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(C)(C)NC(=O)C2CCCN2C(=O)C(C)(C)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C3CCCN3C(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)N)NC(=O)C(C)(C)NC(=O)C |
