Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 89C    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H15NO4/c1-18(11-7-8-16(21-2)14(19)9-11)13-10-17(20)22-15-6-4-3-5-12(13)15/h3-10,19H,1-2H3
2 InChIKey InChI 1.03 RYPRBMJTFFTZNM-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 COc1ccc(cc1O)N(C)C2=CC(=O)Oc3ccccc23
4 SMILES OpenEye OEToolkits 2.0.6 CN(c1ccc(c(c1)O)OC)C2=CC(=O)Oc3c2cccc3
5 Canonical SMILES CACTVS 3.385 COc1ccc(cc1O)N(C)C2=CC(=O)Oc3ccccc23
6 Canonical SMILES OpenEye OEToolkits 2.0.6 CN(c1ccc(c(c1)O)OC)C2=CC(=O)Oc3c2cccc3