PRD_000668
Summary
| Name: | N~2~-{(2S)-3-[(R)-hydroxy{(1R)-2-phenyl-1-[(phenylacetyl)amino]ethyl}phosphoryl]-2-methylpropanoyl}-L-lysyl-D-serine |
| Formula: | C29 H41 N4 O8 P |
| Formal charge: | 0 |
| Fomular weight: | 604.632 |
| Component type: | peptide-like |
| Polymer sequences: | PAC, 00F, LYS, DSN |
| Non-polymer components: | |
| BIRD class: | Enzyme Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_001027 |
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-{(2S)-3-[(R)-hydroxy{(1R)-2-phenyl-1-[(phenylacetyl)amino]ethyl}phosphoryl]-2-methylpropanoyl}-L-lysyl-D-serine |
| OpenEye OEToolkits | 1.7.0 | (2R)-2-[[6-azanyl-2-[[(2S)-3-[hydroxy-[(1R)-2-phenyl-1-(2-phenylethanoylamino)ethyl]phosphoryl]-2-methyl-propanoyl]amino]hexanoyl]amino]-3-hydroxy-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(NC(=O)C(NC(=O)C(C)CP(=O)(O)C(NC(=O)Cc1ccccc1)Cc2ccccc2)CCCCN)CO |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@H](C[P](O)(=O)[C@H](Cc1ccccc1)NC(=O)Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CO)C(O)=O |
| SMILES | CACTVS | 3.370 | C[CH](C[P](O)(=O)[CH](Cc1ccccc1)NC(=O)Cc2ccccc2)C(=O)N[CH](CCCCN)C(=O)N[CH](CO)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C[C@H](C[P@](=O)([C@H](Cc1ccccc1)NC(=O)Cc2ccccc2)O)C(=O)NC(CCCCN)C(=O)N[C@H](CO)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(CP(=O)(C(Cc1ccccc1)NC(=O)Cc2ccccc2)O)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C29H41N4O8P/c1-20(27(36)31-23(14-8-9-15-30)28(37)32-24(18-34)29(38)39)19-42(40,41)26(17-22-12-6-3-7-13-22)33-25(35)16-21-10-4-2-5-11-21/h2-7,10-13,20,23-24,26,34H,8-9,14-19,30H2,1H3,(H,31,36)(H,32,37)(H,33,35)(H,38,39)(H,40,41)/t20-,23+,24-,26-/m1/s1 |
| InChIKey | InChI | 1.03 | CUHSSJWAGOQFDP-JOXZGHKQSA-N |
