Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 7S5    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H17ClN6O2/c21-15-11-22-8-6-16(15)24-17(28)12-27-9-7-14-18(27)25-20(26-19(14)29)23-10-13-4-2-1-3-5-13/h1-9,11H,10,12H2,(H,22,24,28)(H2,23,25,26,29)
2 InChIKey InChI 1.03 MXZBBTDICSGIKS-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Clc1cnccc1NC(=O)Cn1ccc2C(=O)NC(=Nc21)NCc1ccccc1
4 SMILES CACTVS 3.385 Clc1cnccc1NC(=O)Cn2ccc3C(=O)NC(=Nc23)NCc4ccccc4
5 SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CNC2=Nc3c(ccn3CC(=O)Nc4ccncc4Cl)C(=O)N2
6 Canonical SMILES CACTVS 3.385 Clc1cnccc1NC(=O)Cn2ccc3C(=O)NC(=Nc23)NCc4ccccc4
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CNC2=Nc3c(ccn3CC(=O)Nc4ccncc4Cl)C(=O)N2