Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 6U3    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C28H32N4O7S/c1-16-21-24(33)32(28(2,3)26(29)34)27(35)31(25(21)40-22(16)23-30-11-14-38-23)15-20(39-17-9-12-37-13-10-17)18-7-5-6-8-19(18)36-4/h5-8,11,14,17,20H,9-10,12-13,15H2,1-4H3,(H2,29,34)/t20-/m0/s1
2 InChIKey InChI 1.03 HSRWXLIYNCKHRZ-FQEVSTJZSA-N
3 SMILES CACTVS 3.385 COc1ccccc1[CH](CN2C(=O)N(C(=O)c3c(C)c(sc23)c4occn4)C(C)(C)C(N)=O)OC5CCOCC5
4 SMILES OpenEye OEToolkits 2.0.5 Cc1c2c(sc1c3ncco3)N(C(=O)N(C2=O)C(C)(C)C(=O)N)CC(c4ccccc4OC)OC5CCOCC5
5 Canonical SMILES CACTVS 3.385 COc1ccccc1[C@H](CN2C(=O)N(C(=O)c3c(C)c(sc23)c4occn4)C(C)(C)C(N)=O)OC5CCOCC5
6 Canonical SMILES OpenEye OEToolkits 2.0.5 Cc1c2c(sc1c3ncco3)N(C(=O)N(C2=O)C(C)(C)C(=O)N)C[C@@H](c4ccccc4OC)OC5CCOCC5