PRD_000237
Summary
| Name: | N-({1-[(2S)-2-carboxy-4-phenylbutyl]cyclopentyl}carbonyl)-L-tryptophan |
| Synonyms: | CCT |
| Formula: | C28 H32 N2 O5 |
| Formal charge: | 0 |
| Fomular weight: | 476.564 |
| Component type: | peptide-like |
| Polymer sequences: | CLT, CCM, TRP |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_000110 |
| Program | Version | Name |
| ACDLabs | 10.04 | N-({1-[(2S)-2-carboxy-4-phenylbutyl]cyclopentyl}carbonyl)-L-tryptophan |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[[1-[[(2S)-1-hydroxy-3-(1H-indol-3-yl)-1-oxo-propan-2-yl]carbamoyl]cyclopentyl]methyl]-4-phenyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(CCc1ccccc1)CC4(C(=O)NC(C(=O)O)Cc3c2ccccc2nc3)CCCC4 |
| SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)[C@H](CCc1ccccc1)CC2(CCCC2)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(O)=O |
| SMILES | CACTVS | 3.341 | OC(=O)[CH](CCc1ccccc1)CC2(CCCC2)C(=O)N[CH](Cc3c[nH]c4ccccc34)C(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C28H32N2O5/c31-25(32)20(13-12-19-8-2-1-3-9-19)17-28(14-6-7-15-28)27(35)30-24(26(33)34)16-21-18-29-23-11-5-4-10-22(21)23/h1-5,8-11,18,20,24,29H,6-7,12-17H2,(H,30,35)(H,31,32)(H,33,34)/t20-,24+/m1/s1 |
| InChIKey | InChI | 1.03 | MPZIROHQGMKFGS-YKSBVNFPSA-N |
