Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : HWA    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C7H7NO4/c1-3-2-4(9)6(10)5(8-3)7(11)12/h2,10H,1H3,(H,8,9)(H,11,12)
2 InChIKey InChI 1.03 XNWQBUPQWNNJAL-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 OC(=O)C=1NC(C)=CC(C=1O)=O
4 SMILES CACTVS 3.385 CC1=CC(=O)C(=C(N1)C(O)=O)O
5 SMILES OpenEye OEToolkits 2.0.6 CC1=CC(=O)C(=C(N1)C(=O)O)O
6 Canonical SMILES CACTVS 3.385 CC1=CC(=O)C(=C(N1)C(O)=O)O
7 Canonical SMILES OpenEye OEToolkits 2.0.6 CC1=CC(=O)C(=C(N1)C(=O)O)O