Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : ELJ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C12H10N2S.C10H14.ClH.Os/c15-12(11-8-4-5-9-13-11)14-10-6-2-1-3-7-10;1-8(2)10-6-4-9(3)5-7-10;;/h1-9H,(H,14,15);4-8H,1-3H3;1H;/q;;;+1/p-1
2 InChIKey InChI 1.03 CSBMINAMHOZLQK-UHFFFAOYSA-M
3 SMILES ACDLabs 12.01 Cl[Os]2S=C(c1ccccn12)Nc3ccccc3.c1cc(ccc1C(C)C)C
4 SMILES CACTVS 3.370 CC(C)c1ccc(C)cc1.Cl[Os]|2|S=C(Nc3ccccc3)c4ccccn|24
5 SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)C(C)C.c1ccc(cc1)NC2=[S][Os]([N]3=C2C=CC=C3)Cl
6 Canonical SMILES CACTVS 3.370 CC(C)c1ccc(C)cc1.Cl[Os]|2|S=C(Nc3ccccc3)c4ccccn|24
7 Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)C(C)C.c1ccc(cc1)NC2=[S][Os]([N]3=C2C=CC=C3)Cl