PRD_000555
Summary
| Name: | AERUGINOSIN 298-A |
| Formula: | C30 H48 N6 O7 |
| Fomular weight: | 604.738 |
| Component type: | peptide-like |
| Polymer sequences: | 34H, LEU, PRJ, OAR |
| Non-polymer components: | |
| BIRD class: | Thrombin inhibitor, Trypsin inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,3aR,6R,7aR)-N-[(2S)-5-carbamimidamido-1-hydroxypentan-2-yl]-6-hydroxy-1-[(2R)-2-{[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino}-4-methylpentanoyl]octahydro-1H-indole-2-carboxamide (non-preferred name) |
| OpenEye OEToolkits | 1.7.6 | (2S,3aS,6R,7aS)-N-[(2S)-5-carbamimidamido-1-oxidanyl-pentan-2-yl]-1-[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-oxidanyl-propanoyl]amino]-4-methyl-pentanoyl]-6-oxidanyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)N1C(C(=O)NC(CCCNC(=[N@H])N)CO)CC2CCC(O)CC12)CC(C)C)C(O)Cc3ccc(O)cc3 |
| InChI | InChI | 1.03 | InChI=1S/C30H48N6O7/c1-17(2)12-23(35-28(42)26(40)13-18-5-8-21(38)9-6-18)29(43)36-24-15-22(39)10-7-19(24)14-25(36)27(41)34-20(16-37)4-3-11-33-30(31)32/h5-6,8-9,17,19-20,22-26,37-40H,3-4,7,10-16H2,1-2H3,(H,34,41)(H,35,42)(H4,31,32,33)/t19-,20+,22-,23?,24-,25?,26-/m1/s1 |
| InChIKey | InChI | 1.03 | ZRJNSRDWYFDFAT-VMXNYRENSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@H](NC(=O)[C@H](O)Cc1ccc(O)cc1)C(=O)N2[C@H]3C[C@H](O)CC[C@H]3C[C@H]2C(=O)N[C@H](CO)CCCNC(N)=N |
| SMILES | CACTVS | 3.370 | CC(C)C[CH](NC(=O)[CH](O)Cc1ccc(O)cc1)C(=O)N2[CH]3C[CH](O)CC[CH]3C[CH]2C(=O)N[CH](CO)CCCNC(N)=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)C[C@@H](C(=O)N1[C@H]2C[C@@H](CC[C@H]2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)CO)O)NC(=O)[C@@H](Cc3ccc(cc3)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(=O)N1C2CC(CCC2CC1C(=O)NC(CCCNC(=N)N)CO)O)NC(=O)C(Cc3ccc(cc3)O)O |
