Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : B84    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C26H33N5O4S2/c1-30-13-15-31(16-14-30)37(33,34)20-9-7-19(8-10-20)21(17-18-5-3-4-6-18)24(32)29-26-27-22-11-12-23(35-2)28-25(22)36-26/h7-12,18,21H,3-6,13-17H2,1-2H3,(H,27,29,32)/t21-/m1/s1
2 InChIKey InChI 1.03 GMGMDWSPSKXMJH-OAQYLSRUSA-N
3 SMILES ACDLabs 11.02 O=S(=O)(N1CCN(C)CC1)c2ccc(cc2)C(C(=O)Nc3nc4ccc(nc4s3)OC)CC5CCCC5
4 SMILES CACTVS 3.352 COc1ccc2nc(NC(=O)[CH](CC3CCCC3)c4ccc(cc4)[S](=O)(=O)N5CCN(C)CC5)sc2n1
5 SMILES OpenEye OEToolkits 1.7.0 CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)C(CC3CCCC3)C(=O)Nc4nc5ccc(nc5s4)OC
6 Canonical SMILES CACTVS 3.352 COc1ccc2nc(NC(=O)[C@H](CC3CCCC3)c4ccc(cc4)[S](=O)(=O)N5CCN(C)CC5)sc2n1
7 Canonical SMILES OpenEye OEToolkits 1.7.0 CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)[C@@H](CC3CCCC3)C(=O)Nc4nc5ccc(nc5s4)OC