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

2FS

Summary
Name:(1S,2R)-2-{[(1S)-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid
Formula:C26 H28 N2 O4
Formal charge:0
Formula weight:432.512 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(1S,2R)-2-{[(1S)-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid
OpenEye OEToolkits1.7.6(1S,2R)-2-[[(1S)-1-[(3-oxidanylidene-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]carbonyl]cyclohexane-1-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)C5CCCCC5C(=O)N2C(c1c(cccc1)CC2)CN4C(=O)c3ccccc3C4
InChIInChI1.03InChI=1S/C26H28N2O4/c29-24-20-10-4-2-8-18(20)15-27(24)16-23-19-9-3-1-7-17(19)13-14-28(23)25(30)21-11-5-6-12-22(21)26(31)32/h1-4,7-10,21-23H,5-6,11-16H2,(H,31,32)/t21-,22+,23-/m1/s1
InChIKeyInChI1.03CENUFSLZJTXDBJ-XPWALMASSA-N
SMILES_CANONICALCACTVS3.385OC(=O)[C@H]1CCCC[C@H]1C(=O)N2CCc3ccccc3[C@H]2CN4Cc5ccccc5C4=O
SMILESCACTVS3.385OC(=O)[CH]1CCCC[CH]1C(=O)N2CCc3ccccc3[CH]2CN4Cc5ccccc5C4=O
SMILES_CANONICALOpenEye OEToolkits1.7.6c1ccc2c(c1)CCN([C@@H]2CN3Cc4ccccc4C3=O)C(=O)[C@@H]5CCCC[C@@H]5C(=O)O
SMILESOpenEye OEToolkits1.7.6c1ccc2c(c1)CCN(C2CN3Cc4ccccc4C3=O)C(=O)C5CCCCC5C(=O)O

222415

건을2024-07-10부터공개중

PDB statisticsPDBj update infoContact PDBjnumon