Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 2QV    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H10ClN3/c15-11-3-1-2-9(6-11)10-4-5-13-12(7-10)14(16)18-8-17-13/h1-8H,(H2,16,17,18)
2 InChIKey InChI 1.03 NFVSMRPXCHVTAG-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Clc3cccc(c2cc1c(ncnc1N)cc2)c3
4 SMILES CACTVS 3.385 Nc1ncnc2ccc(cc12)c3cccc(Cl)c3
5 SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)Cl)c2ccc3c(c2)c(ncn3)N
6 Canonical SMILES CACTVS 3.385 Nc1ncnc2ccc(cc12)c3cccc(Cl)c3
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)Cl)c2ccc3c(c2)c(ncn3)N