Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : EQM    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C36H52BrN5O6/c1-9-21-38-30(43)28(34(2,3)4)39-32(45)36(47,23-25-14-11-10-12-15-25)20-13-22-42(24-26-16-18-27(37)19-17-26)41-31(44)29(35(5,6)7)40-33(46)48-8/h9-12,14-19,28-29,47H,1,13,20-24H2,2-8H3,(H,38,43)(H,39,45)(H,40,46)(H,41,44)/t28-,29-,36-/m1/s1
2 InChIKey InChI 1.03 SCBLWEFHRVDOAJ-DFNFTQNPSA-N
3 SMILES CACTVS 3.370 COC(=O)N[CH](C(=O)NN(CCC[C](O)(Cc1ccccc1)C(=O)N[CH](C(=O)NCC=C)C(C)(C)C)Cc2ccc(Br)cc2)C(C)(C)C
4 SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)C(C(=O)NCC=C)NC(=O)C(CCCN(Cc1ccc(cc1)Br)NC(=O)C(C(C)(C)C)NC(=O)OC)(Cc2ccccc2)O
5 Canonical SMILES CACTVS 3.370 COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1)C(=O)N[C@H](C(=O)NCC=C)C(C)(C)C)Cc2ccc(Br)cc2)C(C)(C)C
6 Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)[C@@H](C(=O)NCC=C)NC(=O)[C@@](CCCN(Cc1ccc(cc1)Br)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)(Cc2ccccc2)O