Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 3HA    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)
2 InChIKey InChI 1.03 WJXSWCUQABXPFS-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=C(O)c1cccc(O)c1N
4 SMILES CACTVS 3.341 Nc1c(O)cccc1C(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 c1cc(c(c(c1)O)N)C(=O)O
6 Canonical SMILES CACTVS 3.341 Nc1c(O)cccc1C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(c(c1)O)N)C(=O)O