PRD_000336
Summary
| Name: | Cbz-Leu-Glu-Thr-AAsp-CHCH-CON-tetrahydroquinoline |
| Formula: | C38 H50 N6 O12 |
| Fomular weight: | 782.837 |
| Component type: | peptide-like |
| Polymer sequences: | PHQ, LEU, GLU, THR, MX5 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000200 |
| Program | Version | Name |
| ACDLabs | 12.01 | (5S,8R,11S)-8-(2-carboxyethyl)-14-[4-(3,4-dihydroquinolin-1(2H)-yl)-4-oxobutanoyl]-11-[(1R)-1-hydroxyethyl]-5-(2-methylpropyl)-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-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxidanylidene-butanoyl]-2-(2-hydroxy-2-oxoethyl)hydrazinyl]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxidanylidene-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(C(=O)NN(C(=O)CCC(=O)N3c2ccccc2CCC3)CC(=O)O)C(O)C)CCC(=O)O)CC(C)C |
| InChI | InChI | 1.03 | InChI=1S/C38H50N6O12/c1-23(2)20-28(40-38(55)56-22-25-10-5-4-6-11-25)36(53)39-27(15-18-32(48)49)35(52)41-34(24(3)45)37(54)42-44(21-33(50)51)31(47)17-16-30(46)43-19-9-13-26-12-7-8-14-29(26)43/h4-8,10-12,14,23-24,27-28,34,45H,9,13,15-22H2,1-3H3,(H,39,53)(H,40,55)(H,41,52)(H,42,54)(H,48,49)(H,50,51) |
| InChIKey | InChI | 1.03 | FRKMBEAEOZPCDQ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)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)CCC(=O)N2CCCc3ccccc23 |
| SMILES | CACTVS | 3.370 | CC(C)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)CCC(=O)N2CCCc3ccccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]([C@@H](C(=O)NN(CC(=O)O)C(=O)CCC(=O)N1CCCc2c1cccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)OCc3ccccc3)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)NC(C(C)O)C(=O)NN(CC(=O)O)C(=O)CCC(=O)N1CCCc2c1cccc2)NC(=O)OCc3ccccc3 |
