PRD_000671
Summary
| Name: | PHQ-ILE-GLU-THR-azaASP-EP-CO-ALA-NH-CH2-PH |
| Formula: | C39 H53 N7 O14 |
| Fomular weight: | 843.877 |
| Component type: | peptide-like |
| Polymer sequences: | PHQ, ILE, GLU, THR, MY0, ALA, ABN |
| Non-polymer components: | |
| BIRD class: | Enzyme Inhibitor |
| Represented as: | polymer |
| Families: | FAM_001028 |
| Program | Version | Name |
| ACDLabs | 12.01 | (5S,8R,11S)-14-[(3S)-4-{[(2R)-1-(benzylamino)-1-oxopropan-2-yl]amino}-3-hydroxy-4-oxobutanoyl]-5-[(2S)-butan-2-yl]-8-(2-carboxyethyl)-11-[(1S)-1-hydroxyethyl]-3,6,9,12-tetraoxo-1-phenyl-2-oxa-4,7,10,13,14-pentaazahexadecan-16-oic acid (non-preferred name) |
| OpenEye OEToolkits | 1.7.6 | (4S)-5-[[(2S,3R)-1-[2-(2-hydroxy-2-oxoethyl)-2-[(3S)-3-oxidanyl-4-oxidanylidene-4-[[(2S)-1-oxidanylidene-1-[(phenylmethyl)amino]propan-2-yl]amino]butanoyl]hydrazinyl]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-4-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxidanylidene-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCc1ccccc1)C(NC(=O)C(O)CC(=O)N(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)OCc2ccccc2)C(C)CC)CCC(=O)O)C(O)C)CC(=O)O)C |
| InChI | InChI | 1.03 | InChI=1S/C39H53N7O14/c1-5-22(2)32(44-39(59)60-21-26-14-10-7-11-15-26)37(57)42-27(16-17-30(50)51)35(55)43-33(24(4)47)38(58)45-46(20-31(52)53)29(49)18-28(48)36(56)41-23(3)34(54)40-19-25-12-8-6-9-13-25/h6-15,22-24,27-28,32-33,47-48H,5,16-21H2,1-4H3,(H,40,54)(H,41,56)(H,42,57)(H,43,55)(H,44,59)(H,45,58)(H,50,51)(H,52,53) |
| InChIKey | InChI | 1.03 | OZUJZHBJBAKGER-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NN(CC(O)=O)C(=O)C[C@H](O)C(=O)N[C@@H](C)C(=O)NCc2ccccc2 |
| SMILES | CACTVS | 3.370 | CC[CH](C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CCC(O)=O)C(=O)N[CH]([CH](C)O)C(=O)NN(CC(O)=O)C(=O)C[CH](O)C(=O)N[CH](C)C(=O)NCc2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NN(CC(=O)O)C(=O)C[C@@H](C(=O)N[C@@H](C)C(=O)NCc1ccccc1)O)NC(=O)OCc2ccccc2 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(C(C)O)C(=O)NN(CC(=O)O)C(=O)CC(C(=O)NC(C)C(=O)NCc1ccccc1)O)NC(=O)OCc2ccccc2 |
