Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : L12    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H14N2/c1-2-4-15-14(3-1)13(11-17-15)6-5-12-7-9-16-10-8-12/h1-4,7-11,17H,5-6H2
2 InChIKey InChI 1.03 UUEYCHLWAOBOHG-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 n1ccc(cc1)CCc3c2ccccc2nc3
4 SMILES CACTVS 3.341 C(Cc1c[nH]c2ccccc12)c3ccncc3
5 SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c(c[nH]2)CCc3ccncc3
6 Canonical SMILES CACTVS 3.341 C(Cc1c[nH]c2ccccc12)c3ccncc3
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c(c[nH]2)CCc3ccncc3