Chemical Components in the PDB

pdbe.org/chem
spacer

PDBeChem : Molecule Descriptors

 Molecule : Z90    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C36H39NO5/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41)
2 InChIKey InChI 1.03 WPYWMXNXEZFMAK-UHFFFAOYSA-N
3 SMILES CACTVS 3.352 OC(=O)CCCCN(CCc1ccccc1OCc2ccc(CCc3ccccc3)cc2)Cc4ccc(cc4)C(O)=O
4 SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)CCc2ccc(cc2)COc3ccccc3CCN(CCCCC(=O)O)Cc4ccc(cc4)C(=O)O
5 Canonical SMILES CACTVS 3.352 OC(=O)CCCCN(CCc1ccccc1OCc2ccc(CCc3ccccc3)cc2)Cc4ccc(cc4)C(O)=O
6 Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)CCc2ccc(cc2)COc3ccccc3CC[N@@](CCCCC(=O)O)Cc4ccc(cc4)C(=O)O