Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : Y5M    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H18N4O2/c1-10-18-13-5-3-4-12(13)17(19-10)21-9-16(22)20-14-8-11(23-2)6-7-15(14)21/h6-8H,3-5,9H2,1-2H3,(H,20,22)
2 InChIKey InChI 1.03 UEPKZTFWZFQXML-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Cc1nc4c(c(n1)N3c2ccc(cc2NC(C3)=O)OC)CCC4
4 SMILES CACTVS 3.385 COc1ccc2N(CC(=O)Nc2c1)c3nc(C)nc4CCCc34
5 SMILES OpenEye OEToolkits 2.0.7 Cc1nc2c(c(n1)N3CC(=O)Nc4c3ccc(c4)OC)CCC2
6 Canonical SMILES CACTVS 3.385 COc1ccc2N(CC(=O)Nc2c1)c3nc(C)nc4CCCc34
7 Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1nc2c(c(n1)N3CC(=O)Nc4c3ccc(c4)OC)CCC2