Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : IAS    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
2 InChIKey InChI 1.03 CKLJMWTZIZZHCS-REOHCLBHSA-N
3 SMILES ACDLabs 12.01 O=C(O)CC(N)C(=O)O
4 SMILES CACTVS 3.370 N[CH](CC(O)=O)C(O)=O
5 SMILES OpenEye OEToolkits 1.7.2 C(C(C(=O)O)N)C(=O)O
6 Canonical SMILES CACTVS 3.370 N[C@@H](CC(O)=O)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.2 C([C@@H](C(=O)O)N)C(=O)O