Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : HQF    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C12H10N4O2S/c13-12-15-8-2-1-7(5-9(8)19-12)6-16-4-3-14-10(16)11(17)18/h1-5H,6H2,(H2,13,15)(H,17,18)
2 InChIKey InChI 1.03 AKDVYGWISHGCBY-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 Nc1sc2cc(Cn3ccnc3C(O)=O)ccc2n1
4 SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1Cn3ccnc3C(=O)O)sc(n2)N
5 Canonical SMILES CACTVS 3.385 Nc1sc2cc(Cn3ccnc3C(O)=O)ccc2n1
6 Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1Cn3ccnc3C(=O)O)sc(n2)N