Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : Y38    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C26H28N2O5S/c1-19(2)24(26(30)31)28(18-17-27-25(29)22-11-7-4-8-12-22)34(32,33)23-15-13-21(14-16-23)20-9-5-3-6-10-20/h3-16,19,24H,17-18H2,1-2H3,(H,27,29)(H,30,31)/t24-/m1/s1
2 InChIKey InChI 1.03 BKYHPXRQAHYJBN-XMMPIXPASA-N
3 SMILES ACDLabs 12.01 O=S(=O)(N(C(C(=O)O)C(C)C)CCNC(=O)c1ccccc1)c3ccc(c2ccccc2)cc3
4 SMILES CACTVS 3.370 CC(C)[CH](N(CCNC(=O)c1ccccc1)[S](=O)(=O)c2ccc(cc2)c3ccccc3)C(O)=O
5 SMILES OpenEye OEToolkits 1.7.6 CC(C)C(C(=O)O)N(CCNC(=O)c1ccccc1)S(=O)(=O)c2ccc(cc2)c3ccccc3
6 Canonical SMILES CACTVS 3.370 CC(C)[C@@H](N(CCNC(=O)c1ccccc1)[S](=O)(=O)c2ccc(cc2)c3ccccc3)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)[C@H](C(=O)O)N(CCNC(=O)c1ccccc1)S(=O)(=O)c2ccc(cc2)c3ccccc3