Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : EU1    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C24H28ClN3O7S/c1-24(23(30)27-31,36(3,32)33)9-11-28-10-8-18(13-21(28)29)17-4-6-19(7-5-17)35-15-16-12-20(25)22(34-2)26-14-16/h4-8,12,14,31H,9-11,13,15H2,1-3H3,(H,27,30)/t24-/m1/s1
2 InChIKey InChI 1.03 CDFIGPHKVBKXMP-XMMPIXPASA-N
3 SMILES ACDLabs 12.01 COc1c(cc(cn1)COc2ccc(cc2)C=3CC(N(CCC(C)(C(NO)=O)S(C)(=O)=O)CC=3)=O)Cl
4 SMILES CACTVS 3.385 COc1ncc(COc2ccc(cc2)C3=CCN(CC[C](C)(C(=O)NO)[S](C)(=O)=O)C(=O)C3)cc1Cl
5 SMILES OpenEye OEToolkits 2.0.6 CC(CCN1CC=C(CC1=O)c2ccc(cc2)OCc3cc(c(nc3)OC)Cl)(C(=O)NO)S(=O)(=O)C
6 Canonical SMILES CACTVS 3.385 COc1ncc(COc2ccc(cc2)C3=CCN(CC[C@](C)(C(=O)NO)[S](C)(=O)=O)C(=O)C3)cc1Cl
7 Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@](CCN1CC=C(CC1=O)c2ccc(cc2)OCc3cc(c(nc3)OC)Cl)(C(=O)NO)S(=O)(=O)C