Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 7KW    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H15N5/c1-3-7-14(8-4-1)18-16(13-21-24-18)17-11-12-20-19(23-17)22-15-9-5-2-6-10-15/h1-13H,(H,21,24)(H,20,22,23)
2 InChIKey InChI 1.03 GHIDSWLDHRXNQM-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 n2c(c1ccccc1)c(cn2)c3nc(ncc3)Nc4ccccc4
4 SMILES CACTVS 3.385 [nH]1cc(c2ccnc(Nc3ccccc3)n2)c(n1)c4ccccc4
5 SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)c2c(c[nH]n2)c3ccnc(n3)Nc4ccccc4
6 Canonical SMILES CACTVS 3.385 [nH]1cc(c2ccnc(Nc3ccccc3)n2)c(n1)c4ccccc4
7 Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)c2c(c[nH]n2)c3ccnc(n3)Nc4ccccc4