Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : CQC    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H17N3O4/c1-12-17(21(28)23(2)22-12)18(25)14-8-9-15-16(10-14)20(27)24(19(15)26)11-13-6-4-3-5-7-13/h3-10,25H,11H2,1-2H3/b18-17-
2 InChIKey InChI 1.03 ZWUMMDOCWXLHBD-ZCXUNETKSA-N
3 SMILES CACTVS 3.385 CN1N=C(C)C(=C(O)c2ccc3C(=O)N(Cc4ccccc4)C(=O)c3c2)C1=O
4 SMILES OpenEye OEToolkits 2.0.7 CC1=NN(C(=O)C1=C(c2ccc3c(c2)C(=O)N(C3=O)Cc4ccccc4)O)C
5 Canonical SMILES CACTVS 3.385 CN1N=C(C)C(=C(O)/c2ccc3C(=O)N(Cc4ccccc4)C(=O)c3c2)\C1=O
6 Canonical SMILES OpenEye OEToolkits 2.0.7 CC\1=NN(C(=O)/C1=C(/c2ccc3c(c2)C(=O)N(C3=O)Cc4ccccc4)\O)C