PRD_000977
Summary
| Name: | 1-acetyl-L-prolyl-L-threonyl-N-[(2R,3S)-4-chloro-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-L-serinamide |
| Formula: | C24 H35 Cl N4 O8 |
| Fomular weight: | 543.01 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, PRO, THR, SER, TYW, 0QE |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_900009 |
| Program | Version | Name |
| ACDLabs | 12.01 | 1-acetyl-L-prolyl-L-threonyl-N-[(2R,3S)-4-chloro-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-L-serinamide |
| OpenEye OEToolkits | 1.7.6 | (2S)-N-[(2S,3R)-1-[[(2S)-1-[[(2S)-4-chloranyl-1-(4-hydroxyphenyl)-3-oxidanyl-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-1-ethanoyl-pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(O)CCl)CO)C(O)C)C2N(C(=O)C)CCC2 |
| InChI | InChI | 1.03 | InChI=1S/C24H35ClN4O8/c1-13(31)21(28-23(36)19-4-3-9-29(19)14(2)32)24(37)27-18(12-30)22(35)26-17(20(34)11-25)10-15-5-7-16(33)8-6-15/h5-8,13,17-21,30-31,33-34H,3-4,9-12H2,1-2H3,(H,26,35)(H,27,37)(H,28,36)/t13-,17-,18+,19+,20-,21?/m1/s1 |
| InChIKey | InChI | 1.03 | BYWBECIWEKHQQY-UOUUSRAISA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)[C@H](O)CCl |
| SMILES | CACTVS | 3.370 | C[CH](O)[CH](NC(=O)[CH]1CCCN1C(C)=O)C(=O)N[CH](CO)C(=O)N[CH](Cc2ccc(O)cc2)[CH](O)CCl |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(cc1)O)C(CCl)O)NC(=O)[C@@H]2CCCN2C(=O)C)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C(C(=O)NC(CO)C(=O)NC(Cc1ccc(cc1)O)C(CCl)O)NC(=O)C2CCCN2C(=O)C)O |
