Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : MGK    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H26N4O5/c1-29-20(28)17(10-16-11-21-14-22-16)23-18(25)12-24(13-19(26)27)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,11,14,17H,5,8-10,12-13H2,1H3,(H,21,22)(H,23,25)(H,26,27)/t17-/m0/s1
2 InChIKey InChI 1.03 OLFNGPVNZBLJOR-KRWDZBQOSA-N
3 SMILES ACDLabs 12.01 O=C(O)CN(CCCc1ccccc1)CC(=O)NC(C(=O)OC)Cc2cncn2
4 SMILES CACTVS 3.370 COC(=O)[CH](Cc1[nH]cnc1)NC(=O)CN(CCCc2ccccc2)CC(O)=O
5 SMILES OpenEye OEToolkits 1.7.2 COC(=O)C(Cc1cnc[nH]1)NC(=O)CN(CCCc2ccccc2)CC(=O)O
6 Canonical SMILES CACTVS 3.370 COC(=O)[C@H](Cc1[nH]cnc1)NC(=O)CN(CCCc2ccccc2)CC(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.2 COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C[N@](CCCc2ccccc2)CC(=O)O