Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : QAX    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H23N3O3/c1-22-15-10-13-14(18-12-19-17(13)21)11-16(15)23-9-5-8-20-6-3-2-4-7-20/h10-12H,2-9H2,1H3,(H,18,19,21)
2 InChIKey InChI 1.03 DMNQXENATQIQBJ-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Oc1ncnc2cc(OCCCN3CCCCC3)c(OC)cc21
4 SMILES CACTVS 3.385 COc1cc2c(O)ncnc2cc1OCCCN3CCCCC3
5 SMILES OpenEye OEToolkits 2.0.7 COc1cc2c(cc1OCCCN3CCCCC3)ncnc2O
6 Canonical SMILES CACTVS 3.385 COc1cc2c(O)ncnc2cc1OCCCN3CCCCC3
7 Canonical SMILES OpenEye OEToolkits 2.0.7 COc1cc2c(cc1OCCCN3CCCCC3)ncnc2O