Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : JWP    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C22H26N2O7S/c1-22(2,32(29,30)15-17-13-31-14-17)19(21(27)24-28)23-20(26)18-10-8-16(9-11-18)7-5-3-4-6-12-25/h8-11,17,19,25,28H,6,12-15H2,1-2H3,(H,23,26)(H,24,27)/t19-/m0/s1
2 InChIKey InChI 1.03 HUQFNHQVVJRSBA-IBGZPJMESA-N
3 SMILES ACDLabs 12.01 C(S(C(C)(C(C(=O)NO)NC(c1ccc(C#CC#CCCO)cc1)=O)C)(=O)=O)C2COC2
4 SMILES CACTVS 3.385 CC(C)([CH](NC(=O)c1ccc(cc1)C#CC#CCCO)C(=O)NO)[S](=O)(=O)CC2COC2
5 SMILES OpenEye OEToolkits 2.0.6 CC(C)(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#CCCO)S(=O)(=O)CC2COC2
6 Canonical SMILES CACTVS 3.385 CC(C)([C@@H](NC(=O)c1ccc(cc1)C#CC#CCCO)C(=O)NO)[S](=O)(=O)CC2COC2
7 Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#CC#CCCO)S(=O)(=O)CC2COC2