Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : 0ZZ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C26H33BrN2O6S/c1-16(2)25(29-23(31)12-18-11-19(27)9-10-22(18)35-3)26(34)28-20(13-24(32)33)21(30)15-36-14-17-7-5-4-6-8-17/h4-11,16,20-21,25,30H,12-15H2,1-3H3,(H,28,34)(H,29,31)(H,32,33)/t20-,21+,25-/m0/s1
2 InChIKey InChI 1.03 IQHLJYZLDAEITK-BKSPAHHJSA-N
3 SMILES ACDLabs 12.01 Brc1cc(c(OC)cc1)CC(=O)NC(C(=O)NC(CC(=O)O)C(O)CSCc2ccccc2)C(C)C
4 SMILES CACTVS 3.370 COc1ccc(Br)cc1CC(=O)N[CH](C(C)C)C(=O)N[CH](CC(O)=O)[CH](O)CSCc2ccccc2
5 SMILES OpenEye OEToolkits 1.7.0 CC(C)C(C(=O)NC(CC(=O)O)C(CSCc1ccccc1)O)NC(=O)Cc2cc(ccc2OC)Br
6 Canonical SMILES CACTVS 3.370 COc1ccc(Br)cc1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)[C@H](O)CSCc2ccccc2
7 Canonical SMILES OpenEye OEToolkits 1.7.0 CC(C)[C@@H](C(=O)N[C@@H](CC(=O)O)[C@@H](CSCc1ccccc1)O)NC(=O)Cc2cc(ccc2OC)Br