Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 2HV    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H20N4O2S/c1-12(22)18-17-20-14(11-24-17)16(23)19-13-7-3-4-8-15(13)21-9-5-2-6-10-21/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,19,23)(H,18,20,22)
2 InChIKey InChI 1.03 XPDNPGNUQDMFOW-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(Nc3nc(C(=O)Nc2ccccc2N1CCCCC1)cs3)C
4 SMILES CACTVS 3.385 CC(=O)Nc1scc(n1)C(=O)Nc2ccccc2N3CCCCC3
5 SMILES OpenEye OEToolkits 1.7.6 CC(=O)Nc1nc(cs1)C(=O)Nc2ccccc2N3CCCCC3
6 Canonical SMILES CACTVS 3.385 CC(=O)Nc1scc(n1)C(=O)Nc2ccccc2N3CCCCC3
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=O)Nc1nc(cs1)C(=O)Nc2ccccc2N3CCCCC3