Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

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

ProgramVersionName
ACDLabs10.04(3R)-2-[N-(furan-2-ylcarbonyl)-L-leucyl]-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid
OpenEye OEToolkits1.5.0(3S)-2-[(2S)-2-(furan-2-ylcarbonylamino)-4-methyl-pentanoyl]-1,3,4,9-tetrahydropyrido[5,4-b]indole-3-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(NC(C(=O)N3C(C(=O)O)Cc2c1ccccc1nc2C3)CC(C)C)c4occc4
SMILES_CANONICALCACTVS3.341CC(C)C[C@H](NC(=O)c1occc1)C(=O)N2Cc3[nH]c4ccccc4c3C[C@H]2C(O)=O
SMILESCACTVS3.341CC(C)C[CH](NC(=O)c1occc1)C(=O)N2Cc3[nH]c4ccccc4c3C[CH]2C(O)=O
InChIInChI1.03InChI=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
InChIKeyInChI1.03DNEGAJMITFSILM-HKUYNNGSSA-N

217705

PDB entries from 2024-03-27

PDB statisticsPDBj update infoContact PDBjnumon