Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : XDT    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C5H11NO3/c1-3(9-2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t3-,4-/m1/s1
2 InChIKey InChI 1.03 FYCWLJLGIAUCCL-QWWZWVQMSA-N
3 SMILES ACDLabs 12.01 NC(C(=O)O)C(OC)C
4 SMILES CACTVS 3.385 CO[CH](C)[CH](N)C(O)=O
5 SMILES OpenEye OEToolkits 2.0.6 CC(C(C(=O)O)N)OC
6 Canonical SMILES CACTVS 3.385 CO[C@H](C)[C@@H](N)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 2.0.6 CC([C@H](C(=O)O)N)OC