Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : VVX    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C26H28N6O/c1-17(2)32-10-8-31(9-11-32)16-19-14-28-26(33-19)22-12-18(13-25-23(22)15-29-30-25)20-4-3-5-24-21(20)6-7-27-24/h3-7,12-15,17,27H,8-11,16H2,1-2H3,(H,29,30)
2 InChIKey InChI 1.03 MCIDWGZGWVSZMK-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 CC(C)N1CCN(CC1)Cc2oc(nc2)c3cc(cc4[nH]ncc34)c5cccc6[nH]ccc56
4 SMILES OpenEye OEToolkits 1.7.6 CC(C)N1CCN(CC1)Cc2cnc(o2)c3cc(cc4c3cn[nH]4)c5cccc6c5cc[nH]6
5 Canonical SMILES CACTVS 3.385 CC(C)N1CCN(CC1)Cc2oc(nc2)c3cc(cc4[nH]ncc34)c5cccc6[nH]ccc56
6 Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)N1CCN(CC1)Cc2cnc(o2)c3cc(cc4c3cn[nH]4)c5cccc6c5cc[nH]6