Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : O39    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C20H20N4OS.2C15H10N.Ir/c25-20(8-11-26-15-17-4-3-9-21-12-17)24-14-16-6-7-19(23-13-16)18-5-1-2-10-22-18;2*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;/h1-7,9-10,12-13H,8,11,14-15H2,(H,24,25);2*1-6,8-11H;
2 InChIKey InChI 1.06 PZEUMNNZEIBAQI-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(NCc1ccc2c3ccccn3[Ir]34(c5ccccc5c5ccc6ccccc6n53)(c3ccccc3c3ccc5ccccc5n34)n2c1)CCSCc1cccnc1
4 SMILES CACTVS 3.385 O=C(CCSCc1cccnc1)NCc2ccc(nc2)c3ccccn3.[Ir](c4ccccc4c5ccc6ccccc6n5)c7ccccc7c8ccc9ccccc9n8
5 SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C=CC3=[N]2[Ir]45(c6c3cccc6)(c7ccccc7C8=[N]4c9ccccc9C=C8)[N]1=C(C=CC=C1)C1=[N]5C=C(C=C1)CNC(=O)CCSCc1cccnc1
6 Canonical SMILES CACTVS 3.385 O=C(CCSCc1cccnc1)NCc2ccc(nc2)c3ccccn3.[Ir](c4ccccc4c5ccc6ccccc6n5)c7ccccc7c8ccc9ccccc9n8
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C=CC3=[N]2[Ir]45(c6c3cccc6)(c7ccccc7C8=[N]4c9ccccc9C=C8)[N]1=C(C=CC=C1)C1=[N]5C=C(C=C1)CNC(=O)CCSCc1cccnc1