Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : WXT    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C16H24N6O/c1-10(2)11(7-17-15(23)16(3)5-4-6-16)22-14-12-13(19-8-18-12)20-9-21-14/h8-11H,4-7H2,1-3H3,(H,17,23)(H2,18,19,20,21,22)/t11-/m1/s1
2 InChIKey InChI 1.06 RZITUVZKCFWKQP-LLVKDONJSA-N
3 SMILES ACDLabs 12.01 CC1(CCC1)C(=O)NCC(Nc1ncnc2[NH]cnc21)C(C)C
4 SMILES CACTVS 3.385 CC(C)[CH](CNC(=O)C1(C)CCC1)Nc2ncnc3[nH]cnc23
5 SMILES OpenEye OEToolkits 2.0.7 CC(C)C(CNC(=O)C1(CCC1)C)Nc2c3c([nH]cn3)ncn2
6 Canonical SMILES CACTVS 3.385 CC(C)[C@@H](CNC(=O)C1(C)CCC1)Nc2ncnc3[nH]cnc23
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)[C@@H](CNC(=O)C1(CCC1)C)Nc2c3c([nH]cn3)ncn2