Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : G1Y    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H19N3O/c24-20(16-7-2-1-3-8-16)21-13-15-6-4-9-17(12-15)18-14-23-11-5-10-19(23)22-18/h1-4,6-9,12,14H,5,10-11,13H2,(H,21,24)
2 InChIKey InChI 1.03 OHOWMSISBAWFED-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(NCc1cccc(c1)c3cn2c(CCC2)n3)c4ccccc4
4 SMILES CACTVS 3.385 O=C(NCc1cccc(c1)c2cn3CCCc3n2)c4ccccc4
5 SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)C(=O)NCc2cccc(c2)c3cn4c(n3)CCC4
6 Canonical SMILES CACTVS 3.385 O=C(NCc1cccc(c1)c2cn3CCCc3n2)c4ccccc4
7 Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)C(=O)NCc2cccc(c2)c3cn4c(n3)CCC4