Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1G1    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C33H50N7O5S/c1-22(2)17-28(31(41)36-27(15-16-46(5,44)45)19-25-11-13-26(21-34)14-12-25)37-32(42)29(18-23(3)4)38-33(43)30(39-40-35)20-24-9-7-6-8-10-24/h6-14,22-23,27-30,35H,15-21,34H2,1-5H3,(H,36,41)(H,37,42)(H,38,43)/t27-,28+,29+,30+/m1/s1
2 InChIKey InChI 1.03 NBVHKDCONVHHDW-RYTSNQFKSA-N
3 SMILES CACTVS 3.370 CC(C)C[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](Cc1ccccc1)N=[N]=N)C(=O)N[CH](CC[S](C)(=O)=O)Cc2ccc(CN)cc2
4 SMILES OpenEye OEToolkits 1.7.6 CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCS(=O)(=O)C)Cc1ccc(cc1)CN)NC(=O)C(Cc2ccccc2)N=[N]=N
5 Canonical SMILES CACTVS 3.370 CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)N=[N]=N)C(=O)N[C@H](CC[S](C)(=O)=O)Cc2ccc(CN)cc2
6 Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCS(=O)(=O)C)Cc1ccc(cc1)CN)NC(=O)[C@H](Cc2ccccc2)N=[N]=N