Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 7TY    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C29H33NO5/c31-28(32)12-2-1-7-18-35-27-11-6-3-8-24(27)20-30(26-9-4-5-10-26)29(33)23-15-13-22(14-16-23)25-17-19-34-21-25/h3,6,8,11,13-17,19,21,26H,1-2,4-5,7,9-10,12,18,20H2,(H,31,32)
2 InChIKey InChI 1.03 NAVKABWFOLEGSI-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 c1c(c(ccc1)OCCCCCC(O)=O)CN(C2CCCC2)C(c4ccc(c3cocc3)cc4)=O
4 SMILES CACTVS 3.385 OC(=O)CCCCCOc1ccccc1CN(C2CCCC2)C(=O)c3ccc(cc3)c4cocc4
5 SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)CN(C2CCCC2)C(=O)c3ccc(cc3)c4ccoc4)OCCCCCC(=O)O
6 Canonical SMILES CACTVS 3.385 OC(=O)CCCCCOc1ccccc1CN(C2CCCC2)C(=O)c3ccc(cc3)c4cocc4
7 Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)CN(C2CCCC2)C(=O)c3ccc(cc3)c4ccoc4)OCCCCCC(=O)O