Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : ZQ1    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H20ClN3O5S/c20-15-3-1-13(2-4-15)14-7-9-23(10-8-14)29(27,28)16-5-6-17(21-11-16)19(26)22-12-18(24)25/h1-6,11,14H,7-10,12H2,(H,22,26)(H,24,25)
2 InChIKey InChI 1.03 HIWYRXWPCQHOSO-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=S(=O)(c1ccc(nc1)C(=O)NCC(=O)O)N1CCC(CC1)c1ccc(Cl)cc1
4 SMILES CACTVS 3.385 OC(=O)CNC(=O)c1ccc(cn1)[S](=O)(=O)N2CCC(CC2)c3ccc(Cl)cc3
5 SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C2CCN(CC2)S(=O)(=O)c3ccc(nc3)C(=O)NCC(=O)O)Cl
6 Canonical SMILES CACTVS 3.385 OC(=O)CNC(=O)c1ccc(cn1)[S](=O)(=O)N2CCC(CC2)c3ccc(Cl)cc3
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C2CCN(CC2)S(=O)(=O)c3ccc(nc3)C(=O)NCC(=O)O)Cl