Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0LG    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C35H44N4O6S/c1-24(2)27-14-10-11-25(17-27)21-36-22-33(40)32-23-45-16-9-8-15-31(26-12-6-5-7-13-26)37-34(41)28-18-29(35(42)38-32)20-30(19-28)39(3)46(4,43)44/h5-14,17-20,24,31-33,36,40H,15-16,21-23H2,1-4H3,(H,37,41)(H,38,42)/b9-8+/t31-,32-,33+/m0/s1
2 InChIKey InChI 1.03 XYJDOUBLYLOJJL-YNYOQIOBSA-N
3 SMILES ACDLabs 12.01 O=S(=O)(N(c1cc3cc(c1)C(=O)NC(COCC=CCC(c2ccccc2)NC3=O)C(O)CNCc4cccc(c4)C(C)C)C)C
4 SMILES CACTVS 3.370 CC(C)c1cccc(CNC[CH](O)[CH]2COCC=CC[CH](NC(=O)c3cc(cc(c3)C(=O)N2)N(C)[S](C)(=O)=O)c4ccccc4)c1
5 SMILES OpenEye OEToolkits 1.7.6 CC(C)c1cccc(c1)CNCC(C2COCC=CCC(NC(=O)c3cc(cc(c3)N(C)S(=O)(=O)C)C(=O)N2)c4ccccc4)O
6 Canonical SMILES CACTVS 3.370 CC(C)c1cccc(CNC[C@@H](O)[C@@H]2COC\C=C\C[C@H](NC(=O)c3cc(cc(c3)C(=O)N2)N(C)[S](C)(=O)=O)c4ccccc4)c1
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)c1cccc(c1)CNC[C@H]([C@@H]2COC/C=C/C[C@H](NC(=O)c3cc(cc(c3)N(C)S(=O)(=O)C)C(=O)N2)c4ccccc4)O