Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : Q67    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H16Cl2N4O2/c1-12(25-16-4-2-3-15(22)19(16)23)20(28)26-14-5-6-18-17(11-14)27-21(29-18)13-7-9-24-10-8-13/h2-12,25H,1H3,(H,26,28)/t12-/m0/s1
2 InChIKey InChI 1.03 IMBVKBZWLRXRAW-LBPRGKRZSA-N
3 SMILES ACDLabs 12.01 O=C(Nc3cc1c(oc(n1)c2ccncc2)cc3)C(C)Nc4cccc(c4Cl)Cl
4 SMILES CACTVS 3.385 C[CH](Nc1cccc(Cl)c1Cl)C(=O)Nc2ccc3oc(nc3c2)c4ccncc4
5 SMILES OpenEye OEToolkits 1.9.2 CC(C(=O)Nc1ccc2c(c1)nc(o2)c3ccncc3)Nc4cccc(c4Cl)Cl
6 Canonical SMILES CACTVS 3.385 C[C@H](Nc1cccc(Cl)c1Cl)C(=O)Nc2ccc3oc(nc3c2)c4ccncc4
7 Canonical SMILES OpenEye OEToolkits 1.9.2 C[C@@H](C(=O)Nc1ccc2c(c1)nc(o2)c3ccncc3)Nc4cccc(c4Cl)Cl