OSC
Summary
| Name: | (2R,3AS,6R,7AS)-N-(2-{1-[AMINO(IMINO)METHYL]-2,5-DIHYDRO-1H-PYRROL-3-YL}ETHYL)-6-HYDROXY-1-{N-[(2S)-2-HYDROXY-3-PHENYLPROPANOYL]PHENYLALANYL}OCTAHYDRO-1H-INDOLE-2-CARBOXAMIDE |
| Synonyms: | OSCILLARIN (2R,3AS,6R,7AS)-6-HYDROXY-1-{(2R)-2-[(2R)-2-HYDROXY-3-PHENYL-PROPIONYLAMINO]-3-PHENYL-PROPIONYL}-OCTAHYDORO-INDOLE-2-CARBOXYLIC ACID [2-(1-CARBAMIMIDOYL-2,5-DIHYDRO-1H-PYRROL-3-YL)-ETHYL]-AMIDE |
| Formula: | C34 H44 N6 O5 |
| Formal charge: | 0 |
| Formula weight: | 616.75 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S,3aS,6R,7aS)-N-[2-(1-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)ethyl]-6-hydroxy-1-[(2R)-2-{[(2R)-2-hydroxy-3-phenylpropanoyl]amino}-3-phenylpropanoyl]octahydro-1H-indole-2-carboxamide (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | (2S,3aS,6R,7aS)-N-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethyl]-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC(C(=O)N1C3CC(O)CCC3CC1C(=O)NCCC2=CCN(C(=[N@H])N)C2)Cc4ccccc4)C(O)Cc5ccccc5 |
| SMILES_CANONICAL | CACTVS | 3.341 | NC(=N)N1CC=C(CCNC(=O)[C@@H]2C[C@@H]3CC[C@@H](O)C[C@@H]3N2C(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H](O)Cc5ccccc5)C1 |
| SMILES | CACTVS | 3.341 | NC(=N)N1CC=C(CCNC(=O)[CH]2C[CH]3CC[CH](O)C[CH]3N2C(=O)[CH](Cc4ccccc4)NC(=O)[CH](O)Cc5ccccc5)C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)C[C@H](C(=O)N2[C@H]3C[C@@H](CC[C@H]3C[C@H]2C(=O)NCCC4=CCN(C4)C(=N)N)O)NC(=O)[C@@H](Cc5ccccc5)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CC(C(=O)N2C3CC(CCC3CC2C(=O)NCCC4=CCN(C4)C(=N)N)O)NC(=O)C(Cc5ccccc5)O |
| InChI | InChI | 1.03 | InChI=1S/C34H44N6O5/c35-34(36)39-16-14-24(21-39)13-15-37-31(43)29-19-25-11-12-26(41)20-28(25)40(29)33(45)27(17-22-7-3-1-4-8-22)38-32(44)30(42)18-23-9-5-2-6-10-23/h1-10,14,25-30,41-42H,11-13,15-21H2,(H3,35,36)(H,37,43)(H,38,44)/t25-,26+,27+,28-,29-,30+/m0/s1 |
| InChIKey | InChI | 1.03 | YNAKQOCSOOKXJP-VCNFNBSBSA-N |
