Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 09Y    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H20N4O4/c1-12-5-3-4-6-14(12)18-23-16(17(25)20(27)24-18)19(26)22-10-8-13-7-9-21-15(11-13)28-2/h3-7,9,11,25H,8,10H2,1-2H3,(H,22,26)(H,23,24,27)
2 InChIKey InChI 1.03 NCYTYISCUURTPV-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 OC1=C(N=C(NC1=O)c1ccccc1C)C(=O)NCCc1ccnc(OC)c1
4 SMILES CACTVS 3.385 COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)c3ccccc3C)ccn1
5 SMILES OpenEye OEToolkits 2.0.7 Cc1ccccc1C2=NC(=C(C(=O)N2)O)C(=O)NCCc3ccnc(c3)OC
6 Canonical SMILES CACTVS 3.385 COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)c3ccccc3C)ccn1
7 Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccccc1C2=NC(=C(C(=O)N2)O)C(=O)NCCc3ccnc(c3)OC