Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 7HK    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H18N4O3/c1-28-20(26)11-13-2-5-17-19(10-13)25-21(27)16-4-3-15(12-18(16)24-17)23-14-6-8-22-9-7-14/h2-10,12,24H,11H2,1H3,(H,22,23)(H,25,27)
2 InChIKey InChI 1.03 UHXSMHRHMWNZNO-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(OC)Cc4cc1c(Nc3c(C(=O)N1)ccc(Nc2ccncc2)c3)cc4
4 SMILES CACTVS 3.370 COC(=O)Cc1ccc2Nc3cc(Nc4ccncc4)ccc3C(=O)Nc2c1
5 SMILES OpenEye OEToolkits 1.7.6 COC(=O)Cc1ccc2c(c1)NC(=O)c3ccc(cc3N2)Nc4ccncc4
6 Canonical SMILES CACTVS 3.370 COC(=O)Cc1ccc2Nc3cc(Nc4ccncc4)ccc3C(=O)Nc2c1
7 Canonical SMILES OpenEye OEToolkits 1.7.6 COC(=O)Cc1ccc2c(c1)NC(=O)c3ccc(cc3N2)Nc4ccncc4