Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : G6G    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C35H37N9O2/c1-24-6-11-28(39-34(45)26-9-7-25(8-10-26)22-44-19-17-43(2)18-20-44)21-31(24)41-32-30(5-4-16-36-32)33-37-23-38-35(42-33)40-27-12-14-29(46-3)15-13-27/h4-16,21,23H,17-20,22H2,1-3H3,(H,36,41)(H,39,45)(H,37,38,40,42)
2 InChIKey InChI 1.03 GYWHBDTXHKFFLF-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=C(Nc4ccc(c(Nc3ncccc3c1ncnc(n1)Nc2ccc(OC)cc2)c4)C)c5ccc(cc5)CN6CCN(CC6)C
4 SMILES CACTVS 3.341 COc1ccc(Nc2ncnc(n2)c3cccnc3Nc4cc(NC(=O)c5ccc(CN6CCN(C)CC6)cc5)ccc4C)cc1
5 SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cc1Nc2c(cccn2)c3ncnc(n3)Nc4ccc(cc4)OC)NC(=O)c5ccc(cc5)CN6CCN(CC6)C
6 Canonical SMILES CACTVS 3.341 COc1ccc(Nc2ncnc(n2)c3cccnc3Nc4cc(NC(=O)c5ccc(CN6CCN(C)CC6)cc5)ccc4C)cc1
7 Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cc1Nc2c(cccn2)c3ncnc(n3)Nc4ccc(cc4)OC)NC(=O)c5ccc(cc5)CN6CCN(CC6)C