PRD_000556
Summary
| Name: | AERUGINOSIN 98-B |
| Formula: | C29 H46 N6 O9 S |
| Fomular weight: | 654.775 |
| Component type: | peptide-like |
| Polymer sequences: | 34H, DIL, XPR, AG2 |
| Non-polymer components: | |
| BIRD class: | Thrombin inhibitor, Trypsin inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,3aR,6R,7aR)-2-[(4-carbamimidamidobutyl)carbamoyl]-1-[(2S,3S)-2-{[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino}-3-methylpentanoyl]octahydro-1H-indol-6-yl hydrogen sulfate (non-preferred name) |
| OpenEye OEToolkits | 1.7.6 | [(2S,3aS,6R,7aS)-2-(4-carbamimidamidobutylcarbamoyl)-1-[(2R,3R)-2-[[(2R)-3-(4-hydroxyphenyl)-2-oxidanyl-propanoyl]amino]-3-methyl-pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl] hydrogen sulfate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(O)OC2CCC3CC(C(=O)NCCCCNC(=[N@H])N)N(C(=O)C(NC(=O)C(O)Cc1ccc(O)cc1)C(C)CC)C3C2 |
| InChI | InChI | 1.03 | InChI=1S/C29H46N6O9S/c1-3-17(2)25(34-27(39)24(37)14-18-6-9-20(36)10-7-18)28(40)35-22-16-21(44-45(41,42)43)11-8-19(22)15-23(35)26(38)32-12-4-5-13-33-29(30)31/h6-7,9-10,17,19,21-25,36-37H,3-5,8,11-16H2,1-2H3,(H,32,38)(H,34,39)(H4,30,31,33)(H,41,42,43)/t17-,19?,21+,22+,23-,24+,25-/m0/s1 |
| InChIKey | InChI | 1.03 | WZVRXEOKWMIDDV-YVWKHCSXSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@@H](C)[C@@H](NC(=O)[C@H](O)Cc1ccc(O)cc1)C(=O)N2[C@H]3C[C@@H](CC[C@H]3C[C@H]2C(=O)NCCCCNC(N)=N)O[S](O)(=O)=O |
| SMILES | CACTVS | 3.370 | CC[CH](C)[CH](NC(=O)[CH](O)Cc1ccc(O)cc1)C(=O)N2[CH]3C[CH](CC[CH]3C[CH]2C(=O)NCCCCNC(N)=N)O[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@@H](C)[C@H](C(=O)N1[C@H]2C[C@@H](CC[C@H]2C[C@H]1C(=O)NCCCCNC(=N)N)OS(=O)(=O)O)NC(=O)[C@@H](Cc3ccc(cc3)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)C(C(=O)N1C2CC(CCC2CC1C(=O)NCCCCNC(=N)N)OS(=O)(=O)O)NC(=O)C(Cc3ccc(cc3)O)O |
