Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 3QO    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C12H11N/c1-2-4-11(5-3-1)10-12-6-8-13-9-7-12/h1-9H,10H2
2 InChIKey InChI 1.03 DBOLXXRVIFGDTI-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 n1ccc(cc1)Cc2ccccc2
4 SMILES CACTVS 3.370 C(c1ccccc1)c2ccncc2
5 SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)Cc2ccncc2
6 Canonical SMILES CACTVS 3.370 C(c1ccccc1)c2ccncc2
7 Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)Cc2ccncc2