Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : BVA    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C7H6NO2.3H2O.V/c9-7(8-10)6-4-2-1-3-5-6;;;;/h1-5H,(H-,8,9,10);3*1H2;/q-1;;;;+4/p-3
2 InChIKey InChI 1.06 YGVAPMMGCYHYQY-UHFFFAOYSA-K
3 SMILES CACTVS 3.385 O[V](O)(O)ONC(=O)c1ccccc1
4 SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C2=O[V](ON2)(O)(O)O
5 Canonical SMILES CACTVS 3.385 O[V](O)(O)ONC(=O)c1ccccc1
6 Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C2=O[V](ON2)(O)(O)O