Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 6QZ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C25H36N6O2/c1-30-21-6-9-31(14-17(21)12-22(30)32)19-4-2-18(3-5-19)29-25-23-20(16-7-10-33-11-8-16)13-26-24(23)27-15-28-25/h13,15-19,21H,2-12,14H2,1H3,(H2,26,27,28,29)/t17-,18-,19-,21+/m1/s1
2 InChIKey InChI 1.03 MLNKSPKBBXWPSG-XCJLJZCSSA-N
3 SMILES CACTVS 3.385 CN1[CH]2CCN(C[CH]2CC1=O)[CH]3CC[CH](CC3)Nc4ncnc5[nH]cc(C6CCOCC6)c45
4 SMILES OpenEye OEToolkits 2.0.5 CN1C2CCN(CC2CC1=O)C3CCC(CC3)Nc4c5c(c[nH]c5ncn4)C6CCOCC6
5 Canonical SMILES CACTVS 3.385 CN1[C@H]2CCN(C[C@H]2CC1=O)[C@H]3CC[C@@H](CC3)Nc4ncnc5[nH]cc(C6CCOCC6)c45
6 Canonical SMILES OpenEye OEToolkits 2.0.5 CN1[C@H]2CCN(C[C@H]2CC1=O)C3CCC(CC3)Nc4c5c(c[nH]c5ncn4)C6CCOCC6