Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 32W    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C23H21N5O2/c1-30-13-12-25-22(29)17-2-5-20(6-3-17)27-23-26-15-19-14-18(4-7-21(19)28-23)16-8-10-24-11-9-16/h2-11,14-15H,12-13H2,1H3,(H,25,29)(H,26,27,28)
2 InChIKey InChI 1.03 NXVFABZXYFFUBF-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(NCCOC)c1ccc(cc1)Nc4nc2c(cc(cc2)c3ccncc3)cn4
4 SMILES CACTVS 3.385 COCCNC(=O)c1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1
5 SMILES OpenEye OEToolkits 1.9.2 COCCNC(=O)c1ccc(cc1)Nc2ncc3cc(ccc3n2)c4ccncc4
6 Canonical SMILES CACTVS 3.385 COCCNC(=O)c1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1
7 Canonical SMILES OpenEye OEToolkits 1.9.2 COCCNC(=O)c1ccc(cc1)Nc2ncc3cc(ccc3n2)c4ccncc4