Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : EAB    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H15N3O2/c16-10-12-4-2-6-14(8-12)18-17-13-5-1-3-11(7-13)9-15(19)20/h1-8H,9-10,16H2,(H,19,20)/b18-17+
2 InChIKey InChI 1.03 RHNJRPYVLIXHAK-ISLYRVAYSA-N
3 SMILES ACDLabs 10.04 O=C(O)Cc2cccc(/N=N/c1cccc(c1)CN)c2
4 SMILES CACTVS 3.341 NCc1cccc(c1)N=Nc2cccc(CC(O)=O)c2
5 SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)N=Nc2cccc(c2)CN)CC(=O)O
6 Canonical SMILES CACTVS 3.341 NCc1cccc(c1)N=Nc2cccc(CC(O)=O)c2
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)/N=N/c2cccc(c2)CN)CC(=O)O