Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : D46    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H19ClN4O2S2/c1-25-9-8-14-16(11-25)29-20(24-14)19(27)23-13-5-3-2-4-12(13)10-22-18(26)15-6-7-17(21)28-15/h2-7H,8-11H2,1H3,(H,22,26)(H,23,27)
2 InChIKey InChI 1.03 LMUFNFLXBDOGET-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Clc1sc(cc1)C(=O)NCc2ccccc2NC(=O)c3nc4c(s3)CN(CC4)C
4 SMILES CACTVS 3.370 CN1CCc2nc(sc2C1)C(=O)Nc3ccccc3CNC(=O)c4sc(Cl)cc4
5 SMILES OpenEye OEToolkits 1.7.2 CN1CCc2c(sc(n2)C(=O)Nc3ccccc3CNC(=O)c4ccc(s4)Cl)C1
6 Canonical SMILES CACTVS 3.370 CN1CCc2nc(sc2C1)C(=O)Nc3ccccc3CNC(=O)c4sc(Cl)cc4
7 Canonical SMILES OpenEye OEToolkits 1.7.2 C[N@@]1CCc2c(sc(n2)C(=O)Nc3ccccc3CNC(=O)c4ccc(s4)Cl)C1