Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 4K6    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H20N6O/c1-13-9-17-18(10-14(13)2)25-19(24-17)7-8-21-20(27)15-3-5-16(6-4-15)26-11-22-23-12-26/h3-6,9-12H,7-8H2,1-2H3,(H,21,27)(H,24,25)
2 InChIKey InChI 1.03 QNOXZLGNUKPKFJ-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(c1ccc(cc1)n2cnnc2)NCCc3nc4c(n3)cc(c(c4)C)C
4 SMILES CACTVS 3.385 Cc1cc2[nH]c(CCNC(=O)c3ccc(cc3)n4cnnc4)nc2cc1C
5 SMILES OpenEye OEToolkits 1.9.2 Cc1cc2c(cc1C)nc([nH]2)CCNC(=O)c3ccc(cc3)n4cnnc4
6 Canonical SMILES CACTVS 3.385 Cc1cc2[nH]c(CCNC(=O)c3ccc(cc3)n4cnnc4)nc2cc1C
7 Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1cc2c(cc1C)nc([nH]2)CCNC(=O)c3ccc(cc3)n4cnnc4