Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : GSH    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
2 InChIKey InChI 1.03 RWSXRVCMGQZWBV-WDSKDSINSA-N
3 SMILES ACDLabs 12.01 O=C(NCC(=O)O)C(NC(=O)CCC(C(=O)O)N)CS
4 SMILES CACTVS 3.370 N[CH](CCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O
5 SMILES OpenEye OEToolkits 1.7.6 C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
6 Canonical SMILES CACTVS 3.370 N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N