Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0HL    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C26H26N4O4S3/c1-34-21-4-2-19-3-5-22(12-20(19)11-21)37(32,33)30(14-17-7-9-35-15-17)23-6-8-29(26(23)31)13-18-10-24(25(27)28)36-16-18/h2-5,7,9-12,15-16,23H,6,8,13-14H2,1H3,(H3,27,28)/t23-/m1/s1
2 InChIKey InChI 1.03 GWOFKCKOEZWDOK-HSZRJFAPSA-N
3 SMILES ACDLabs 12.01 O=S(=O)(c2cc1cc(OC)ccc1cc2)N(Cc3ccsc3)C4C(=O)N(CC4)Cc5cc(sc5)C(=[N@H])N
4 SMILES CACTVS 3.370 COc1ccc2ccc(cc2c1)[S](=O)(=O)N(Cc3cscc3)[CH]4CCN(Cc5csc(c5)C(N)=N)C4=O
5 SMILES OpenEye OEToolkits 1.7.6 COc1ccc2ccc(cc2c1)S(=O)(=O)N(Cc3ccsc3)C4CCN(C4=O)Cc5cc(sc5)C(=N)N
6 Canonical SMILES CACTVS 3.370 COc1ccc2ccc(cc2c1)[S](=O)(=O)N(Cc3cscc3)[C@@H]4CCN(Cc5csc(c5)C(N)=N)C4=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C(\c1cc(cs1)CN2CC[C@H](C2=O)N(Cc3ccsc3)S(=O)(=O)c4ccc5ccc(cc5c4)OC)/N