Chemical Components in the PDB

pdbe.org/chem
spacer

PDBeChem : Molecule Descriptors

 Molecule : 0RD    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C24H21ClN2O6S/c1-14-11-16(23(28)26-18-6-3-15(4-7-18)24(29)30)12-20-19(14)9-10-27(20)34(31,32)22-13-17(25)5-8-21(22)33-2/h3-8,11-13H,9-10H2,1-2H3,(H,26,28)(H,29,30)
2 InChIKey InChI 1.03 AFPOJEVGADOZQT-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(O)c1ccc(cc1)NC(=O)c2cc(c3c(c2)N(CC3)S(=O)(=O)c4cc(Cl)ccc4OC)C
4 SMILES CACTVS 3.370 COc1ccc(Cl)cc1[S](=O)(=O)N2CCc3c(C)cc(cc23)C(=O)Nc4ccc(cc4)C(O)=O
5 SMILES OpenEye OEToolkits 1.7.6 Cc1cc(cc2c1CCN2S(=O)(=O)c3cc(ccc3OC)Cl)C(=O)Nc4ccc(cc4)C(=O)O
6 Canonical SMILES CACTVS 3.370 COc1ccc(Cl)cc1[S](=O)(=O)N2CCc3c(C)cc(cc23)C(=O)Nc4ccc(cc4)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(cc2c1CCN2S(=O)(=O)c3cc(ccc3OC)Cl)C(=O)Nc4ccc(cc4)C(=O)O