Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 227    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C24H29N5O4S/c1-27-9-11-29(12-10-27)34(30,31)23-6-4-5-17-7-8-28(15-19(17)23)24-18-13-21(32-2)22(33-3)14-20(18)25-16-26-24/h4-6,13-14,16H,7-12,15H2,1-3H3
2 InChIKey InChI 1.03 XOFGGFSZAJCEEW-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=S(=O)(N1CCN(C)CC1)c2cccc5c2CN(c4ncnc3c4cc(OC)c(OC)c3)CC5
4 SMILES CACTVS 3.341 COc1cc2ncnc(N3CCc4cccc(c4C3)[S](=O)(=O)N5CCN(C)CC5)c2cc1OC
5 SMILES OpenEye OEToolkits 1.5.0 CN1CCN(CC1)S(=O)(=O)c2cccc3c2CN(CC3)c4c5cc(c(cc5ncn4)OC)OC
6 Canonical SMILES CACTVS 3.341 COc1cc2ncnc(N3CCc4cccc(c4C3)[S](=O)(=O)N5CCN(C)CC5)c2cc1OC
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CN1CCN(CC1)S(=O)(=O)c2cccc3c2C[N@](CC3)c4c5cc(c(cc5ncn4)OC)OC