Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : Y44    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H18N4O2S/c21-15(14-4-2-10-23-14)19-6-8-20(9-7-19)16(22)18-12-13-3-1-5-17-11-13/h1-5,10-11H,6-9,12H2,(H,18,22)
2 InChIKey InChI 1.03 QWTHOPVYVVYMKH-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 N(Cc1cccnc1)C(N3CCN(C(=O)c2cccs2)CC3)=O
4 SMILES CACTVS 3.385 O=C(NCc1cccnc1)N2CCN(CC2)C(=O)c3sccc3
5 SMILES OpenEye OEToolkits 2.0.7 c1cc(cnc1)CNC(=O)N2CCN(CC2)C(=O)c3cccs3
6 Canonical SMILES CACTVS 3.385 O=C(NCc1cccnc1)N2CCN(CC2)C(=O)c3sccc3
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cnc1)CNC(=O)N2CCN(CC2)C(=O)c3cccs3