PRD_000553
Summary
| Name: | APSTATIN |
| Formula: | C23 H33 N5 O5 |
| Fomular weight: | 459.539 |
| Component type: | peptide-like |
| Polymer sequences: | 01B, PRO, PRO, ALA, NH2 |
| Non-polymer components: | |
| BIRD class: | Enzyme Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | 1-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutanoyl]-L-prolyl-L-prolyl-L-alaninamide |
| OpenEye OEToolkits | 1.7.6 | (2S)-N-[(2S)-1-azanyl-1-oxidanylidene-propan-2-yl]-1-[(2S)-1-[(2S,3R)-3-azanyl-2-oxidanyl-4-phenyl-butanoyl]pyrrolidin-2-yl]carbonyl-pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N1C(C(=O)NC(C(=O)N)C)CCC1)C3N(C(=O)C(O)C(N)Cc2ccccc2)CCC3 |
| InChI | InChI | 1.03 | InChI=1S/C23H33N5O5/c1-14(20(25)30)26-21(31)17-9-5-11-27(17)22(32)18-10-6-12-28(18)23(33)19(29)16(24)13-15-7-3-2-4-8-15/h2-4,7-8,14,16-19,29H,5-6,9-13,24H2,1H3,(H2,25,30)(H,26,31) |
| InChIKey | InChI | 1.03 | YVUUZAPYLPWFHE-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]2CCCN2C(=O)[C@@H](O)[C@H](N)Cc3ccccc3)C(N)=O |
| SMILES | CACTVS | 3.370 | C[CH](NC(=O)[CH]1CCCN1C(=O)[CH]2CCCN2C(=O)[CH](O)[CH](N)Cc3ccccc3)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](Cc3ccccc3)N)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C(=O)N)NC(=O)C1CCCN1C(=O)C2CCCN2C(=O)C(C(Cc3ccccc3)N)O |
