Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : PG9    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)/t7-/m1/s1
2 InChIKey InChI 1.03 ZGUNAGUHMKGQNY-SSDOTTSWSA-N
3 SMILES ACDLabs 10.04 O=C(O)C(N)c1ccccc1
4 SMILES CACTVS 3.341 N[CH](C(O)=O)c1ccccc1
5 SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C(C(=O)O)N
6 Canonical SMILES CACTVS 3.341 N[C@@H](C(O)=O)c1ccccc1
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)[C@H](C(=O)O)N