Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : SSC    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C7H11NO4/c9-6(10)3-4-1-2-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/t4-,5-/m0/s1
2 InChIKey InChI 1.03 LIZWYFXJOOUDNV-WHFBIAKZSA-N
3 SMILES ACDLabs 10.04 O=C(O)CC1NC(C(=O)O)CC1
4 SMILES CACTVS 3.341 OC(=O)C[CH]1CC[CH](N1)C(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 C1CC(NC1CC(=O)O)C(=O)O
6 Canonical SMILES CACTVS 3.341 OC(=O)C[C@@H]1CC[C@H](N1)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 C1C[C@H](N[C@@H]1CC(=O)O)C(=O)O