Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 3DX    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C22H20N6/c1-27-6-8-28(9-7-27)18-4-2-15(3-5-18)16-10-20-19-11-17(12-23)24-14-21(19)26-22(20)25-13-16/h2-5,10-11,13-14H,6-9H2,1H3,(H,25,26)
2 InChIKey InChI 1.03 PVRJSOWSQUNARV-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 N#Cc5ncc2c(c1cc(cnc1n2)c3ccc(cc3)N4CCN(C)CC4)c5
4 SMILES CACTVS 3.385 CN1CCN(CC1)c2ccc(cc2)c3cnc4[nH]c5cnc(cc5c4c3)C#N
5 SMILES OpenEye OEToolkits 1.7.6 CN1CCN(CC1)c2ccc(cc2)c3cc4c5cc(ncc5[nH]c4nc3)C#N
6 Canonical SMILES CACTVS 3.385 CN1CCN(CC1)c2ccc(cc2)c3cnc4[nH]c5cnc(cc5c4c3)C#N
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CN1CCN(CC1)c2ccc(cc2)c3cc4c5cc(ncc5[nH]c4nc3)C#N