Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0A1    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C10H13NO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1
2 InChIKey InChI 1.03 GEYBMYRBIABFTA-VIFPVBQESA-N
3 SMILES ACDLabs 10.04 O=C(O)C(N)Cc1ccc(OC)cc1
4 SMILES CACTVS 3.341 COc1ccc(C[CH](N)C(O)=O)cc1
5 SMILES OpenEye OEToolkits 1.5.0 COc1ccc(cc1)CC(C(=O)O)N
6 Canonical SMILES CACTVS 3.341 COc1ccc(C[C@H](N)C(O)=O)cc1
7 Canonical SMILES OpenEye OEToolkits 1.5.0 COc1ccc(cc1)C[C@@H](C(=O)O)N