Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 7BF    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H18N6O/c1-3-14-11-20-8-6-16(14)17(5-1)26-12-15-4-2-10-24(15)18-7-9-21-19-22-13-23-25(18)19/h1,3,5-9,11,13,15H,2,4,10,12H2/t15-/m1/s1
2 InChIKey InChI 1.03 UCCCEISNAUTIDA-OAHLLOKOSA-N
3 SMILES CACTVS 3.385 C1C[CH](COc2cccc3cnccc23)N(C1)c4ccnc5ncnn45
4 SMILES OpenEye OEToolkits 2.0.6 c1cc2cnccc2c(c1)OCC3CCCN3c4ccnc5n4ncn5
5 Canonical SMILES CACTVS 3.385 C1C[C@H](COc2cccc3cnccc23)N(C1)c4ccnc5ncnn45
6 Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc2cnccc2c(c1)OC[C@H]3CCCN3c4ccnc5n4ncn5