Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : G9N    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C23H22Cl2N2O3S/c1-30-19-10-9-17(14-18(19)25)27(21(28)15-24)22(20-8-5-13-31-20)23(29)26-12-11-16-6-3-2-4-7-16/h2-10,13-14,22H,11-12,15H2,1H3,(H,26,29)/t22-/m1/s1
2 InChIKey InChI 1.03 UNVKYJSNMVDZJE-JOCHJYFZSA-N
3 SMILES CACTVS 3.385 COc1ccc(cc1Cl)N([CH](C(=O)NCCc2ccccc2)c3sccc3)C(=O)CCl
4 SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1Cl)N(C(c2cccs2)C(=O)NCCc3ccccc3)C(=O)CCl
5 Canonical SMILES CACTVS 3.385 COc1ccc(cc1Cl)N([C@@H](C(=O)NCCc2ccccc2)c3sccc3)C(=O)CCl
6 Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1Cl)N([C@H](c2cccs2)C(=O)NCCc3ccccc3)C(=O)CCl