Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : MK2    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H14N6O/c20-19-21-6-5-17(24-19)23-13-7-12-10-22-25-18(12)14(9-13)16-8-11-3-1-2-4-15(11)26-16/h1-10H,(H,22,25)(H3,20,21,23,24)
2 InChIKey InChI 1.03 IQDDLNJTLVXFQA-UHFFFAOYSA-N
3 SMILES ACDLabs 11.02 n1ccc(nc1N)Nc4cc(c3oc2ccccc2c3)c5c(c4)cnn5
4 SMILES CACTVS 3.352 Nc1nccc(Nc2cc3cn[nH]c3c(c2)c4oc5ccccc5c4)n1
5 SMILES OpenEye OEToolkits 1.7.0 c1ccc2c(c1)cc(o2)c3cc(cc4c3[nH]nc4)Nc5ccnc(n5)N
6 Canonical SMILES CACTVS 3.352 Nc1nccc(Nc2cc3cn[nH]c3c(c2)c4oc5ccccc5c4)n1
7 Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc2c(c1)cc(o2)c3cc(cc4c3[nH]nc4)Nc5ccnc(n5)N