PRD_000372
Summary
Name: | (3R)-2-[N-(furan-2-ylcarbonyl)-L-leucyl]-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid |
Synonyms: | Furoyl-LeusycloTrp Po1656 |
Formula: | C23 H25 N3 O5 |
Formal charge: | 0 |
Fomular weight: | 423.462 |
Component type: | peptide-like |
Polymer sequences: | FLE, TCR |
Non-polymer components: | |
BIRD class: | Inhibitor |
Represented as: | single molecule |
Program | Version | Name |
ACDLabs | 10.04 | (3R)-2-[N-(furan-2-ylcarbonyl)-L-leucyl]-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid |
OpenEye OEToolkits | 1.5.0 | (3S)-2-[(2S)-2-(furan-2-ylcarbonylamino)-4-methyl-pentanoyl]-1,3,4,9-tetrahydropyrido[5,4-b]indole-3-carboxylic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(NC(C(=O)N3C(C(=O)O)Cc2c1ccccc1nc2C3)CC(C)C)c4occc4 |
SMILES_CANONICAL | CACTVS | 3.341 | CC(C)C[C@H](NC(=O)c1occc1)C(=O)N2Cc3[nH]c4ccccc4c3C[C@H]2C(O)=O |
SMILES | CACTVS | 3.341 | CC(C)C[CH](NC(=O)c1occc1)C(=O)N2Cc3[nH]c4ccccc4c3C[CH]2C(O)=O |
InChI | InChI | 1.03 | InChI=1S/C23H25N3O5/c1-13(2)10-17(25-21(27)20-8-5-9-31-20)22(28)26-12-18-15(11-19(26)23(29)30)14-6-3-4-7-16(14)24-18/h3-9,13,17,19,24H,10-12H2,1-2H3,(H,25,27)(H,29,30)/t17-,19-/m0/s1 |
InChIKey | InChI | 1.03 | DNEGAJMITFSILM-HKUYNNGSSA-N |