Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : ASE    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)
2 InChIKey InChI 1.03 MVAWJSIDNICKHF-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=C(NCCc2c1cc(O)ccc1nc2)C
4 SMILES CACTVS 3.341 CC(=O)NCCc1c[nH]c2ccc(O)cc12
5 SMILES OpenEye OEToolkits 1.5.0 CC(=O)NCCc1c[nH]c2c1cc(cc2)O
6 Canonical SMILES CACTVS 3.341 CC(=O)NCCc1c[nH]c2ccc(O)cc12
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)NCCc1c[nH]c2c1cc(cc2)O