Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : LJH    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C30H35N5O4S2/c31-27-11-15-29(16-12-27)40(36,37)34(23-25-7-3-1-4-8-25)21-19-33-20-22-35(24-26-9-5-2-6-10-26)41(38,39)30-17-13-28(32)14-18-30/h1-18,33H,19-24,31-32H2
2 InChIKey InChI 1.03 LGNWJMPLPCSVBL-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=S(=O)(c1ccc(N)cc1)N(Cc2ccccc2)CCNCCN(Cc3ccccc3)S(=O)(=O)c4ccc(N)cc4
4 SMILES CACTVS 3.341 Nc1ccc(cc1)[S](=O)(=O)N(CCNCCN(Cc2ccccc2)[S](=O)(=O)c3ccc(N)cc3)Cc4ccccc4
5 SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CN(CCNCCN(Cc2ccccc2)S(=O)(=O)c3ccc(cc3)N)S(=O)(=O)c4ccc(cc4)N
6 Canonical SMILES CACTVS 3.341 Nc1ccc(cc1)[S](=O)(=O)N(CCNCCN(Cc2ccccc2)[S](=O)(=O)c3ccc(N)cc3)Cc4ccccc4
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CN(CCNCCN(Cc2ccccc2)S(=O)(=O)c3ccc(cc3)N)S(=O)(=O)c4ccc(cc4)N