Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : C8N    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H20N2O3S/c1-22(2)19-15(10-14-8-5-7-13-6-3-4-9-16(13)14)11-18(24)23-17(21(25)26)12-27-20(19)23/h3-9,11,17H,10,12H2,1-2H3,(H,25,26)/p+1/t17-/m1/s1
2 InChIKey InChI 1.03 BCEJXMPUFHXHBT-QGZVFWFLSA-O
3 SMILES CACTVS 3.385 C[NH+](C)C1=C2SC[CH](N2C(=O)C=C1Cc3cccc4ccccc34)C(O)=O
4 SMILES OpenEye OEToolkits 2.0.6 C[NH+](C)C1=C2N(C(CS2)C(=O)O)C(=O)C=C1Cc3cccc4c3cccc4
5 Canonical SMILES CACTVS 3.385 C[NH+](C)C1=C2SC[C@@H](N2C(=O)C=C1Cc3cccc4ccccc34)C(O)=O
6 Canonical SMILES OpenEye OEToolkits 2.0.6 C[NH+](C)C1=C2N([C@H](CS2)C(=O)O)C(=O)C=C1Cc3cccc4c3cccc4