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

PIR

Summary
Name:2-(4-AMINO-PHENYL)-5-HYDROXYMETHYL-PYRROLIDINE-3,4-DIOL
Formula:C11 H16 N2 O3
Formal charge:0
Formula weight:224.256 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(2S,3S,4R,5R)-2-(4-aminophenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
OpenEye OEToolkits1.5.0(2S,3S,4R,5R)-2-(4-aminophenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04OC2C(c1ccc(N)cc1)NC(CO)C2O
SMILES_CANONICALCACTVS3.341Nc1ccc(cc1)[C@@H]2N[C@H](CO)[C@@H](O)[C@H]2O
SMILESCACTVS3.341Nc1ccc(cc1)[CH]2N[CH](CO)[CH](O)[CH]2O
SMILES_CANONICALOpenEye OEToolkits1.5.0c1cc(ccc1[C@H]2[C@@H]([C@@H]([C@H](N2)CO)O)O)N
SMILESOpenEye OEToolkits1.5.0c1cc(ccc1C2C(C(C(N2)CO)O)O)N
InChIInChI1.03InChI=1S/C11H16N2O3/c12-7-3-1-6(2-4-7)9-11(16)10(15)8(5-14)13-9/h1-4,8-11,13-16H,5,12H2/t8-,9+,10-,11+/m1/s1
InChIKeyInChI1.03SQENVZNKXLCDLF-YTWAJWBKSA-N

222926

PDB entries from 2024-07-24

PDB statisticsPDBj update infoContact PDBjnumon