Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : E1S    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H22N2O4S/c1-12-2-9-16(26-12)14-6-3-13(4-7-14)5-10-17(22)21-15(19(20)25)8-11-18(23)24/h2-4,6-7,9,15H,5,8,10-11H2,1H3,(H2,20,25)(H,21,22)(H,23,24)/t15-/m0/s1
2 InChIKey InChI 1.03 XNDAUZRSIAEAAR-HNNXBMFYSA-N
3 SMILES ACDLabs 12.01 O=C(O)CCC(C(=O)N)NC(=O)CCc2ccc(c1sc(cc1)C)cc2
4 SMILES CACTVS 3.370 Cc1sc(cc1)c2ccc(CCC(=O)N[CH](CCC(O)=O)C(N)=O)cc2
5 SMILES OpenEye OEToolkits 1.7.2 Cc1ccc(s1)c2ccc(cc2)CCC(=O)NC(CCC(=O)O)C(=O)N
6 Canonical SMILES CACTVS 3.370 Cc1sc(cc1)c2ccc(CCC(=O)N[C@@H](CCC(O)=O)C(N)=O)cc2
7 Canonical SMILES OpenEye OEToolkits 1.7.2 Cc1ccc(s1)c2ccc(cc2)CCC(=O)N[C@@H](CCC(=O)O)C(=O)N