Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : LQF    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C22H20N6O/c23-11-19-18-8-9-27(13-16-5-2-1-3-6-16)14-20(18)22-26-25-15-28(22)21(19)24-12-17-7-4-10-29-17/h1-7,10,15,24H,8-9,12-14H2
2 InChIKey InChI 1.03 QBTUKQKTXYTWPD-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 N#Cc1c2CCN(Cc3ccccc3)Cc2c4nncn4c1NCc5occc5
4 SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)CN2CCc3c(c4nncn4c(c3C#N)NCc5ccco5)C2
5 Canonical SMILES CACTVS 3.385 N#Cc1c2CCN(Cc3ccccc3)Cc2c4nncn4c1NCc5occc5
6 Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)CN2CCc3c(c4nncn4c(c3C#N)NCc5ccco5)C2