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

59R

Summary
Name:6-{[(3R,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}pyridin-2-amine
Formula:C20 H27 F N4 O
Formal charge:0
Formula weight:358.453 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.016-{[(3R,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}pyridin-2-amine
OpenEye OEToolkits1.7.06-[[(3R,4R)-4-[2-[2-(3-fluorophenyl)ethylamino]ethoxy]pyrrolidin-3-yl]methyl]pyridin-2-amine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Fc1cccc(c1)CCNCCOC2C(CNC2)Cc3nc(N)ccc3
SMILES_CANONICALCACTVS3.370Nc1cccc(C[C@@H]2CNC[C@@H]2OCCNCCc3cccc(F)c3)n1
SMILESCACTVS3.370Nc1cccc(C[CH]2CNC[CH]2OCCNCCc3cccc(F)c3)n1
SMILES_CANONICALOpenEye OEToolkits1.7.0c1cc(cc(c1)F)CCNCCO[C@H]2CNC[C@H]2Cc3cccc(n3)N
SMILESOpenEye OEToolkits1.7.0c1cc(cc(c1)F)CCNCCOC2CNCC2Cc3cccc(n3)N
InChIInChI1.03InChI=1S/C20H27FN4O/c21-17-4-1-3-15(11-17)7-8-23-9-10-26-19-14-24-13-16(19)12-18-5-2-6-20(22)25-18/h1-6,11,16,19,23-24H,7-10,12-14H2,(H2,22,25)/t16-,19+/m1/s1
InChIKeyInChI1.03LRTPFJLYXDIXQR-APWZRJJASA-N

222624

数据于2024-07-17公开中

PDB statisticsPDBj update infoContact PDBjnumon