Chemical Components in the PDB

pdbe.org/chem
spacer

PDBeChem : Molecule Descriptors

 Molecule : CME    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C5H11NO3S2/c6-4(5(8)9)3-11-10-2-1-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1
2 InChIKey InChI 1.03 YPUBRSXDQSFQBA-BYPYZUCNSA-N
3 SMILES ACDLabs 10.04 O=C(O)C(N)CSSCCO
4 SMILES CACTVS 3.341 N[CH](CSSCCO)C(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 C(CSSCC(C(=O)O)N)O
6 Canonical SMILES CACTVS 3.341 N[C@@H](CSSCCO)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 C(CSSC[C@@H](C(=O)O)N)O