Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1Q8    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C8H9NO2/c10-6-9-8(11)7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11)
2 InChIKey InChI 1.03 UOUBPDZUBVJZOQ-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(NCO)c1ccccc1
4 SMILES CACTVS 3.370 OCNC(=O)c1ccccc1
5 SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C(=O)NCO
6 Canonical SMILES CACTVS 3.370 OCNC(=O)c1ccccc1
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C(=O)NCO