Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : VXQ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C9H11NO/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-2,5H,3-4,6,10H2
2 InChIKey InChI 1.03 WQXWNTPLZFVZNX-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O2c1ccc(cc1CC2)CN
4 SMILES CACTVS 3.370 NCc1ccc2OCCc2c1
5 SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1CN)CCO2
6 Canonical SMILES CACTVS 3.370 NCc1ccc2OCCc2c1
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1CN)CCO2