Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : AXU    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H17N5O2/c1-11-8-9-15-14(10-11)12(2)19(28-15)18-16-17(21(27)24-23-20(16)22)25-26(18)13-6-4-3-5-7-13/h3-10H,1-2H3,(H2,22,23)(H,24,27)
2 InChIKey InChI 1.03 PTWNXRVSEAJTJH-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 Cc1ccc2oc(c(C)c2c1)c3n(nc4C(=O)NN=C(N)c34)c5ccccc5
4 SMILES OpenEye OEToolkits 2.0.6 Cc1ccc2c(c1)c(c(o2)c3c4c(nn3c5ccccc5)C(=O)NN=C4N)C
5 Canonical SMILES CACTVS 3.385 Cc1ccc2oc(c(C)c2c1)c3n(nc4C(=O)NN=C(N)c34)c5ccccc5
6 Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccc2c(c1)c(c(o2)c3c4c(nn3c5ccccc5)C(=O)NN=C4N)C