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

AMI

Summary
Name:ALLOSAMIZOLINE
Formula:C9 H16 N2 O4
Formal charge:0
Formula weight:216.234 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(3aR,4R,5R,6R,6aS)-2-(dimethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol
OpenEye OEToolkits1.5.0(3aR,4R,5R,6R,6aS)-2-dimethylamino-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04N1=C(OC2C1C(O)C(O)C2CO)N(C)C
SMILES_CANONICALCACTVS3.341CN(C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)[C@@H]2O1
SMILESCACTVS3.341CN(C)C1=N[CH]2[CH](O)[CH](O)[CH](CO)[CH]2O1
SMILES_CANONICALOpenEye OEToolkits1.5.0CN(C)C1=N[C@@H]2[C@H]([C@@H]([C@H]([C@@H]2O1)CO)O)O
SMILESOpenEye OEToolkits1.5.0CN(C)C1=NC2C(C(C(C2O1)CO)O)O
InChIInChI1.03InChI=1S/C9H16N2O4/c1-11(2)9-10-5-7(14)6(13)4(3-12)8(5)15-9/h4-8,12-14H,3H2,1-2H3/t4-,5-,6-,7-,8+/m1/s1
InChIKeyInChI1.03MKJAYSJDHSEFRI-PVFLNQBWSA-N

219869

PDB entries from 2024-05-15

PDB statisticsPDBj update infoContact PDBjnumon