Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : CQJ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C6H7NO/c1-5-2-3-7-6(8)4-5/h2-4H,1H3,(H,7,8)
2 InChIKey InChI 1.03 YBDRFJXGJQULGH-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 c1(O)cc(ccn1)C
4 SMILES CACTVS 3.385 Cc1ccnc(O)c1
5 SMILES OpenEye OEToolkits 2.0.6 Cc1ccnc(c1)O
6 Canonical SMILES CACTVS 3.385 Cc1ccnc(O)c1
7 Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccnc(c1)O