Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : XU2    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C25H18N4O2/c30-24(16-6-2-1-3-7-16)28-18-12-10-17(11-13-18)27-21-14-15-26-23-22(21)19-8-4-5-9-20(19)25(31)29-23/h1-15H,(H,28,30)(H2,26,27,29,31)
2 InChIKey InChI 1.03 XLSPYLMTRXPYKY-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(c1ccccc1)Nc2ccc(cc2)Nc5ccnc3c5c4c(C(=O)N3)cccc4
4 SMILES CACTVS 3.370 O=C(Nc1ccc(Nc2ccnc3NC(=O)c4ccccc4c23)cc1)c5ccccc5
5 SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C(=O)Nc2ccc(cc2)Nc3ccnc4c3-c5ccccc5C(=O)N4
6 Canonical SMILES CACTVS 3.370 O=C(Nc1ccc(Nc2ccnc3NC(=O)c4ccccc4c23)cc1)c5ccccc5
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C(=O)Nc2ccc(cc2)Nc3ccnc4c3-c5ccccc5C(=O)N4