Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : YUM    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C34H45N3O9S2/c1-21(2)16-37(48(41,42)28-11-7-25(8-12-28)22(3)38)17-31(39)30(36-34(40)46-32-19-45-33-29(32)13-14-43-33)15-24-5-9-27(10-6-24)44-18-26-20-47-23(4)35-26/h5-12,20-22,29-33,38-39H,13-19H2,1-4H3,(H,36,40)/t22-,29-,30-,31+,32-,33+/m0/s1
2 InChIKey InChI 1.03 FMJNTAVHNLSSOR-XSXYQVDFSA-N
3 SMILES ACDLabs 12.01 Cc1nc(COc2ccc(CC(NC(=O)OC3COC4OCCC43)C(O)CN(CC(C)C)S(=O)(=O)c3ccc(cc3)C(C)O)cc2)cs1
4 SMILES CACTVS 3.385 CC(C)CN(C[CH](O)[CH](Cc1ccc(OCc2csc(C)n2)cc1)NC(=O)O[CH]3CO[CH]4OCC[CH]34)[S](=O)(=O)c5ccc(cc5)[CH](C)O
5 SMILES OpenEye OEToolkits 2.0.7 Cc1nc(cs1)COc2ccc(cc2)CC(C(CN(CC(C)C)S(=O)(=O)c3ccc(cc3)C(C)O)O)NC(=O)OC4COC5C4CCO5
6 Canonical SMILES CACTVS 3.385 CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCc2csc(C)n2)cc1)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)[S](=O)(=O)c5ccc(cc5)[C@H](C)O
7 Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1nc(cs1)COc2ccc(cc2)C[C@@H]([C@@H](CN(CC(C)C)S(=O)(=O)c3ccc(cc3)[C@H](C)O)O)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5