Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : GT5    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C27H41N5O6S2/c1-17(2)12-22(31-27(35)24-15-29-18(3)39-24)25(33)32-23(16-38-4)26(34)30-21(10-11-40(5,36)37)13-19-6-8-20(14-28)9-7-19/h6-9,15,17,21-23H,10-14,16,28H2,1-5H3,(H,30,34)(H,31,35)(H,32,33)/t21-,22+,23+/m1/s1
2 InChIKey InChI 1.03 FURWAZMEXWNXHC-VJBWXMMDSA-N
3 SMILES CACTVS 3.385 COC[CH](NC(=O)[CH](CC(C)C)NC(=O)c1sc(C)nc1)C(=O)N[CH](CC[S](C)(=O)=O)Cc2ccc(CN)cc2
4 SMILES OpenEye OEToolkits 2.0.6 Cc1ncc(s1)C(=O)NC(CC(C)C)C(=O)NC(COC)C(=O)NC(CCS(=O)(=O)C)Cc2ccc(cc2)CN
5 Canonical SMILES CACTVS 3.385 COC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1sc(C)nc1)C(=O)N[C@H](CC[S](C)(=O)=O)Cc2ccc(CN)cc2
6 Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ncc(s1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](COC)C(=O)N[C@H](CCS(=O)(=O)C)Cc2ccc(cc2)CN