Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0MX    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C24H17ClN4O4S/c25-17-3-1-4-19(14-17)34(31,32)29-18-9-6-15(7-10-18)16-8-11-21-20(13-16)23(28-27-21)26-24(30)22-5-2-12-33-22/h1-14,29H,(H2,26,27,28,30)
2 InChIKey InChI 1.03 LBIIPAPYSBCHHH-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(Nc3nnc4ccc(c2ccc(NS(=O)(=O)c1cccc(Cl)c1)cc2)cc34)c5occc5
4 SMILES CACTVS 3.370 Clc1cccc(c1)[S](=O)(=O)Nc2ccc(cc2)c3ccc4[nH]nc(NC(=O)c5occc5)c4c3
5 SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)Cl)S(=O)(=O)Nc2ccc(cc2)c3ccc4c(c3)c(n[nH]4)NC(=O)c5ccco5
6 Canonical SMILES CACTVS 3.370 Clc1cccc(c1)[S](=O)(=O)Nc2ccc(cc2)c3ccc4[nH]nc(NC(=O)c5occc5)c4c3
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)Cl)S(=O)(=O)Nc2ccc(cc2)c3ccc4c(c3)c(n[nH]4)NC(=O)c5ccco5