Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 9YO    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H18ClN3O2S/c1-12-7-8-18-14(9-12)15(17-10-21-13(2)22-17)11-23(18)26(24,25)19-6-4-3-5-16(19)20/h3-9,11,17H,10H2,1-2H3,(H,21,22)/t17-/m0/s1
2 InChIKey InChI 1.03 QKLXECCUITXSOU-KRWDZBQOSA-N
3 SMILES ACDLabs 12.01 c4(S(=O)(n3c1ccc(C)cc1c(C2CNC(C)=N2)c3)=O)ccccc4Cl
4 SMILES CACTVS 3.385 Cc1ccc2n(cc([CH]3CNC(=N3)C)c2c1)[S](=O)(=O)c4ccccc4Cl
5 SMILES OpenEye OEToolkits 2.0.6 Cc1ccc2c(c1)c(cn2S(=O)(=O)c3ccccc3Cl)C4CNC(=N4)C
6 Canonical SMILES CACTVS 3.385 Cc1ccc2n(cc([C@@H]3CNC(=N3)C)c2c1)[S](=O)(=O)c4ccccc4Cl
7 Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccc2c(c1)c(cn2S(=O)(=O)c3ccccc3Cl)[C@@H]4CNC(=N4)C