Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : FHJ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C25H27NO5/c1-16-9-11-17(12-10-16)15-20(26-18-7-5-4-6-8-18)25-14-13-19(31-25)21(23(27)29-2)22(25)24(28)30-3/h4-14,19-22,26H,15H2,1-3H3/t19-,20+,21+,22-,25-/m1/s1
2 InChIKey InChI 1.03 AOCBOTNEIQNHIY-OAKYZLIPSA-N
3 SMILES ACDLabs 12.01 c1cc(ccc1)NC(C32C(C(=O)OC)C(C(O2)C=C3)C(=O)OC)Cc4ccc(cc4)C
4 SMILES CACTVS 3.385 COC(=O)[CH]1[CH]2O[C](C=C2)([CH](Cc3ccc(C)cc3)Nc4ccccc4)[CH]1C(=O)OC
5 SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(cc1)CC(C23C=CC(O2)C(C3C(=O)OC)C(=O)OC)Nc4ccccc4
6 Canonical SMILES CACTVS 3.385 COC(=O)[C@H]1[C@@H]2O[C@](C=C2)([C@H](Cc3ccc(C)cc3)Nc4ccccc4)[C@H]1C(=O)OC
7 Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(cc1)C[C@@H]([C@@]23C=C[C@@H](O2)[C@@H]([C@@H]3C(=O)OC)C(=O)OC)Nc4ccccc4