Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : HOJ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C26H27N3O5/c1-17(30)29-15-14-22-21(12-13-24(28-22)33-3)25(29)26(31)27-19-8-10-20(11-9-19)34-16-18-6-4-5-7-23(18)32-2/h4-13,25H,14-16H2,1-3H3,(H,27,31)/t25-/m1/s1
2 InChIKey InChI 1.03 RNCVXSNHCXEILI-RUZDIDTESA-N
3 SMILES ACDLabs 12.01 n3c(ccc4C(C(Nc1ccc(cc1)OCc2ccccc2OC)=O)N(CCc34)C(C)=O)OC
4 SMILES CACTVS 3.385 COc1ccc2[CH](N(CCc2n1)C(C)=O)C(=O)Nc3ccc(OCc4ccccc4OC)cc3
5 SMILES OpenEye OEToolkits 2.0.6 CC(=O)N1CCc2c(ccc(n2)OC)C1C(=O)Nc3ccc(cc3)OCc4ccccc4OC
6 Canonical SMILES CACTVS 3.385 COc1ccc2[C@@H](N(CCc2n1)C(C)=O)C(=O)Nc3ccc(OCc4ccccc4OC)cc3
7 Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=O)N1CCc2c(ccc(n2)OC)[C@@H]1C(=O)Nc3ccc(cc3)OCc4ccccc4OC