Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 3HM    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C7H7NO3/c1-4-6(9)2-5(3-8-4)7(10)11/h2-3,9H,1H3,(H,10,11)
2 InChIKey InChI 1.03 NYEFWJFPBFRRKU-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=C(O)c1cnc(c(O)c1)C
4 SMILES CACTVS 3.341 Cc1ncc(cc1O)C(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 Cc1c(cc(cn1)C(=O)O)O
6 Canonical SMILES CACTVS 3.341 Cc1ncc(cc1O)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c(cc(cn1)C(=O)O)O