Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 3SJ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C26H22N4O2/c1-29-15-20(10-14-26(29)31)22-16-30(2)28-25(22)17-32-21-11-7-19(8-12-21)24-13-9-18-5-3-4-6-23(18)27-24/h3-16H,17H2,1-2H3
2 InChIKey InChI 1.03 IQTLAXYGYBJURZ-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C5C=CC(c1cn(nc1COc4ccc(c2nc3c(cc2)cccc3)cc4)C)=CN5C
4 SMILES CACTVS 3.385 Cn1cc(c(COc2ccc(cc2)c3ccc4ccccc4n3)n1)C5=CN(C)C(=O)C=C5
5 SMILES OpenEye OEToolkits 1.9.2 Cn1cc(c(n1)COc2ccc(cc2)c3ccc4ccccc4n3)C5=CN(C(=O)C=C5)C
6 Canonical SMILES CACTVS 3.385 Cn1cc(c(COc2ccc(cc2)c3ccc4ccccc4n3)n1)C5=CN(C)C(=O)C=C5
7 Canonical SMILES OpenEye OEToolkits 1.9.2 Cn1cc(c(n1)COc2ccc(cc2)c3ccc4ccccc4n3)C5=CN(C(=O)C=C5)C