PRD_000669
Summary
| Name: | 1-{3-[(R)-{(1R)-1-[(glycyl-L-prolyl)amino]-2-phenylethyl}(hydroxy)phosphoryl]propanoyl}-L-prolyl-D-norleucine |
| Formula: | C29 H44 N5 O8 P |
| Formal charge: | 0 |
| Fomular weight: | 621.662 |
| Component type: | peptide-like |
| Polymer sequences: | GLY, PRO, 00H, PRO, DNE |
| Non-polymer components: | |
| BIRD class: | Enzyme Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_900028 |
| Program | Version | Name |
| ACDLabs | 12.01 | 1-{3-[(R)-{(1R)-1-[(glycyl-L-prolyl)amino]-2-phenylethyl}(hydroxy)phosphoryl]propanoyl}-L-prolyl-D-norleucine |
| OpenEye OEToolkits | 1.7.0 | 2-[[1-[3-[[(1R)-1-[[(2S)-1-(2-azanylethanoyl)pyrrolidin-2-yl]carbonylamino]-2-phenyl-ethyl]-hydroxy-phosphoryl]propanoyl]pyrrolidin-2-yl]carbonylamino]hexanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(Cc1ccccc1)P(=O)(O)CCC(=O)N2C(C(=O)NC(C(=O)O)CCCC)CCC2)C3N(C(=O)CN)CCC3 |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CC[P](O)(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]3CCCN3C(=O)CN)C(O)=O |
| SMILES | CACTVS | 3.370 | CCCC[CH](NC(=O)[CH]1CCCN1C(=O)CC[P](O)(=O)[CH](Cc2ccccc2)NC(=O)[CH]3CCCN3C(=O)CN)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCCCC(C(=O)O)NC(=O)C1CCCN1C(=O)CC[P@](=O)([C@H](Cc2ccccc2)NC(=O)[C@@H]3CCCN3C(=O)CN)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCCCC(C(=O)O)NC(=O)C1CCCN1C(=O)CCP(=O)(C(Cc2ccccc2)NC(=O)C3CCCN3C(=O)CN)O |
| InChI | InChI | 1.03 | InChI=1S/C29H44N5O8P/c1-2-3-11-21(29(39)40)31-27(37)22-12-7-15-33(22)25(35)14-17-43(41,42)24(18-20-9-5-4-6-10-20)32-28(38)23-13-8-16-34(23)26(36)19-30/h4-6,9-10,21-24H,2-3,7-8,11-19,30H2,1H3,(H,31,37)(H,32,38)(H,39,40)(H,41,42)/t21-,22+,23+,24-/m1/s1 |
| InChIKey | InChI | 1.03 | RGKHYNIRACSICF-NAVOZUGXSA-N |
