Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 67B    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H17N3O2/c1-19(2)16(21)12-6-4-5-11(9-12)14-10-20(3)17(22)15-13(14)7-8-18-15/h4-10,18H,1-3H3
2 InChIKey InChI 1.03 YHMNROQTPUKNLA-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 c3c(C(=O)N(C)C)cc(C1=CN(C)C(=O)c2c1ccn2)cc3
4 SMILES CACTVS 3.385 CN(C)C(=O)c1cccc(c1)C2=CN(C)C(=O)c3[nH]ccc23
5 SMILES OpenEye OEToolkits 2.0.4 CN1C=C(c2cc[nH]c2C1=O)c3cccc(c3)C(=O)N(C)C
6 Canonical SMILES CACTVS 3.385 CN(C)C(=O)c1cccc(c1)C2=CN(C)C(=O)c3[nH]ccc23
7 Canonical SMILES OpenEye OEToolkits 2.0.4 CN1C=C(c2cc[nH]c2C1=O)c3cccc(c3)C(=O)N(C)C