PRD_000347
Summary
| Name: | 1-acetyl-L-prolyl-L-valyl-L-tyrosyl-3-methyl-L-valyl-N~1~-[(1R)-1-phosphonoethyl]-L-glutamamide |
| Formula: | C33 H52 N7 O11 P |
| Fomular weight: | 753.78 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, PRO, VAL, TYR, TBG, GLN, GG7 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000219 |
| Program | Version | Name |
| ACDLabs | 12.01 | 1-formyl-L-prolyl-L-valyl-L-tyrosyl-3-methyl-L-valyl-N~1~-[(1S)-1-phosphonoethyl]-L-glutamamide |
| OpenEye OEToolkits | 1.7.6 | 1-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-1-methanoylpyrrolidin-2-yl]carbonylamino]-3-methyl-butanoyl]amino]propanoyl]amino]-3,3-dimethyl-butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]ethylphosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C)P(=O)(O)O)CCC(=O)N)C(C)(C)C)Cc1ccc(O)cc1)C(C)C)C2N(C=O)CCC2 |
| InChI | InChI | 1.03 | InChI=1S/C33H52N7O11P/c1-18(2)26(38-30(46)24-8-7-15-40(24)17-41)31(47)37-23(16-20-9-11-21(42)12-10-20)29(45)39-27(33(4,5)6)32(48)36-22(13-14-25(34)43)28(44)35-19(3)52(49,50)51/h9-12,17-19,22-24,26-27,42H,7-8,13-16H2,1-6H3,(H2,34,43)(H,35,44)(H,36,48)(H,37,47)(H,38,46)(H,39,45)(H2,49,50,51)/t19-,22-,23-,24?,26?,27-/m0/s1 |
| InChIKey | InChI | 1.03 | DDIWSJAHKWDJCA-KINCCLNCSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)[C@H](NC(=O)[C@@H]1CCCN1C=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)[P](O)(O)=O)C(C)(C)C |
| SMILES | CACTVS | 3.370 | CC(C)[CH](NC(=O)[CH]1CCCN1C=O)C(=O)N[CH](Cc2ccc(O)cc2)C(=O)N[CH](C(=O)N[CH](CCC(N)=O)C(=O)N[CH](C)[P](O)(O)=O)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)N)C(=O)NC(C)P(=O)(O)O)C(C)(C)C)NC(=O)[C@@H]2CCCN2C=O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)C(C(=O)NC(Cc1ccc(cc1)O)C(=O)NC(C(=O)NC(CCC(=O)N)C(=O)NC(C)P(=O)(O)O)C(C)(C)C)NC(=O)C2CCCN2C=O |
