Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : V52    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C24H23ClN6O2/c1-3-19(32)30-6-7-31-14(10-30)11-33-23-21-18(26-12-27-24(21)31)8-15(22(23)25)20-13(2)4-5-17-16(20)9-28-29-17/h4-5,8-9,12,14H,3,6-7,10-11H2,1-2H3,(H,28,29)/t14-/m0/s1
2 InChIKey InChI 1.03 PWTZCWDPTMAUQB-AWEZNQCLSA-N
3 SMILES CACTVS 3.385 CCC(=O)N1CCN2[CH](COc3c(Cl)c(cc4ncnc2c34)c5c(C)ccc6n[nH]cc56)C1
4 SMILES OpenEye OEToolkits 2.0.7 CCC(=O)N1CCN2c3c4c(cc(c(c4OCC2C1)Cl)c5c(ccc6c5c[nH]n6)C)ncn3
5 Canonical SMILES CACTVS 3.385 CCC(=O)N1CCN2[C@H](COc3c(Cl)c(cc4ncnc2c34)c5c(C)ccc6n[nH]cc56)C1
6 Canonical SMILES OpenEye OEToolkits 2.0.7 CCC(=O)N1CCN2c3c4c(cc(c(c4OC[C@@H]2C1)Cl)c5c(ccc6c5c[nH]n6)C)ncn3