Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : BH9    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H21N5O/c1-21(2,3)17-7-4-14(5-8-17)20(27)25-18-13-26-12-15(6-9-19(26)24-18)16-10-22-23-11-16/h4-13H,1-3H3,(H,22,23)(H,25,27)
2 InChIKey InChI 1.03 XBKNNPZVSZKDRB-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(c1ccc(cc1)C(C)(C)C)Nc4nc3n(cc(c2cnnc2)cc3)c4
4 SMILES CACTVS 3.370 CC(C)(C)c1ccc(cc1)C(=O)Nc2cn3cc(ccc3n2)c4c[nH]nc4
5 SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)c1ccc(cc1)C(=O)Nc2cn3cc(ccc3n2)c4c[nH]nc4
6 Canonical SMILES CACTVS 3.370 CC(C)(C)c1ccc(cc1)C(=O)Nc2cn3cc(ccc3n2)c4c[nH]nc4
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)c1ccc(cc1)C(=O)Nc2cn3cc(ccc3n2)c4c[nH]nc4