Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : BQC    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H18N4O4S/c26-20-16-11-25(9-8-18(16)22-19(23-20)13-4-2-1-3-5-13)21(27)14-6-7-17-15(10-14)12-30(28,29)24-17/h1-7,10,24H,8-9,11-12H2,(H,22,23,26)
2 InChIKey InChI 1.03 XRENRYGQQDHQAY-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 S2(=O)(Nc1ccc(cc1C2)C(=O)N3CCC4=C(C3)C(=O)N=C(N4)c5ccccc5)=O
4 SMILES CACTVS 3.385 O=C1N=C(NC2=C1CN(CC2)C(=O)c3ccc4N[S](=O)(=O)Cc4c3)c5ccccc5
5 SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)C2=NC(=O)C3=C(N2)CCN(C3)C(=O)c4ccc5c(c4)CS(=O)(=O)N5
6 Canonical SMILES CACTVS 3.385 O=C1N=C(NC2=C1CN(CC2)C(=O)c3ccc4N[S](=O)(=O)Cc4c3)c5ccccc5
7 Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)C2=NC(=O)C3=C(N2)CCN(C3)C(=O)c4ccc5c(c4)CS(=O)(=O)N5