Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1KS    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C26H24F4N6O/c1-34(25(37)20-8-7-16(27)15-21(20)26(28,29)30)17-10-13-36(14-11-17)24-19-6-4-3-5-18(19)23(32-33-24)22-9-12-31-35(22)2/h3-9,12,15,17H,10-11,13-14H2,1-2H3
2 InChIKey InChI 1.03 SZBGQDXLNMELTB-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 FC(F)(F)c1cc(F)ccc1C(=O)N(C)C5CCN(c4nnc(c2ccnn2C)c3ccccc34)CC5
4 SMILES CACTVS 3.370 Cn1nccc1c2nnc(N3CCC(CC3)N(C)C(=O)c4ccc(F)cc4C(F)(F)F)c5ccccc25
5 SMILES OpenEye OEToolkits 1.7.6 Cn1c(ccn1)c2c3ccccc3c(nn2)N4CCC(CC4)N(C)C(=O)c5ccc(cc5C(F)(F)F)F
6 Canonical SMILES CACTVS 3.370 Cn1nccc1c2nnc(N3CCC(CC3)N(C)C(=O)c4ccc(F)cc4C(F)(F)F)c5ccccc25
7 Canonical SMILES OpenEye OEToolkits 1.7.6 Cn1c(ccn1)c2c3ccccc3c(nn2)N4CCC(CC4)N(C)C(=O)c5ccc(cc5C(F)(F)F)F