Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : MZ9    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C28H40N2O6S/c1-5-21(3)19-30(37(34,35)25-15-13-24(36-4)14-16-25)20-27(32)26(18-22-10-8-7-9-11-22)29-28(33)17-12-23(31)6-2/h7-11,13-16,21,26-27,32H,5-6,12,17-20H2,1-4H3,(H,29,33)/t21-,26-,27+/m0/s1
2 InChIKey InChI 1.03 JJMPZKDTRWEIEO-NJTBCWBZSA-N
3 SMILES ACDLabs 10.04 O=C(CC)CCC(=O)NC(Cc1ccccc1)C(O)CN(S(=O)(=O)c2ccc(OC)cc2)CC(C)CC
4 SMILES CACTVS 3.341 CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)CCC(=O)CC)[S](=O)(=O)c2ccc(OC)cc2
5 SMILES OpenEye OEToolkits 1.5.0 CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)CCC(=O)CC)O)S(=O)(=O)c2ccc(cc2)OC
6 Canonical SMILES CACTVS 3.341 CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)CC)[S](=O)(=O)c2ccc(OC)cc2
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC[C@H](C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)CCC(=O)CC)O)S(=O)(=O)c2ccc(cc2)OC