Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : Y0J    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H16N4O4/c22-15(14-6-3-11-24-14)20-7-9-21(10-8-20)17(23)19-16-18-12-4-1-2-5-13(12)25-16/h1-6,11H,7-10H2,(H,18,19,23)
2 InChIKey InChI 1.03 HEPZUVCMUSWIQM-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 n2c1c(cccc1)oc2NC(N4CCN(C(=O)c3ccco3)CC4)=O
4 SMILES CACTVS 3.385 O=C(Nc1oc2ccccc2n1)N3CCN(CC3)C(=O)c4occc4
5 SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)nc(o2)NC(=O)N3CCN(CC3)C(=O)c4ccco4
6 Canonical SMILES CACTVS 3.385 O=C(Nc1oc2ccccc2n1)N3CCN(CC3)C(=O)c4occc4
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)nc(o2)NC(=O)N3CCN(CC3)C(=O)c4ccco4