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SummaryGeometryRelated PDB entries

GB6

Summary
Name:(3R,4R,5R)-3,4-dihydroxy-5-({[(1R)-2-hydroxy-1-phenylethyl]amino}methyl)pyrrolidin-2-one
Formula:C13 H18 N2 O4
Formal charge:0
Formula weight:266.293 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(3R,4R,5R)-3,4-dihydroxy-5-({[(1R)-2-hydroxy-1-phenylethyl]amino}methyl)pyrrolidin-2-one
OpenEye OEToolkits1.5.0(3R,4R,5R)-3,4-dihydroxy-5-[[[(1R)-2-hydroxy-1-phenyl-ethyl]amino]methyl]pyrrolidin-2-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C2NC(CNC(c1ccccc1)CO)C(O)C2O
SMILES_CANONICALCACTVS3.341OC[C@H](NC[C@H]1NC(=O)[C@H](O)[C@@H]1O)c2ccccc2
SMILESCACTVS3.341OC[CH](NC[CH]1NC(=O)[CH](O)[CH]1O)c2ccccc2
SMILES_CANONICALOpenEye OEToolkits1.5.0c1ccc(cc1)[C@H](CO)NC[C@@H]2[C@H]([C@H](C(=O)N2)O)O
SMILESOpenEye OEToolkits1.5.0c1ccc(cc1)C(CO)NCC2C(C(C(=O)N2)O)O
InChIInChI1.03InChI=1S/C13H18N2O4/c16-7-10(8-4-2-1-3-5-8)14-6-9-11(17)12(18)13(19)15-9/h1-5,9-12,14,16-18H,6-7H2,(H,15,19)/t9-,10+,11-,12-/m1/s1
InChIKeyInChI1.03KRKSNZJFCXFNFF-WRWGMCAJSA-N

224931

PDB entries from 2024-09-11

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