Chemical Components in the PDB

pdbe.org/chem
spacer

PDBeChem : Molecule Descriptors

 Molecule : Q7B    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H18O2/c1-13-7-9-14(10-8-13)11-18(17(19)20)12-16(18)15-5-3-2-4-6-15/h2-10,16H,11-12H2,1H3,(H,19,20)/t16-,18+/m0/s1
2 InChIKey InChI 1.03 AKNVQFLVLPRHIR-FUHWJXTLSA-N
3 SMILES CACTVS 3.385 Cc1ccc(C[C]2(C[CH]2c3ccccc3)C(O)=O)cc1
4 SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1)CC2(CC2c3ccccc3)C(=O)O
5 Canonical SMILES CACTVS 3.385 Cc1ccc(C[C@]2(C[C@H]2c3ccccc3)C(O)=O)cc1
6 Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1)C[C@]2(C[C@H]2c3ccccc3)C(=O)O