Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : J7G    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H13ClN4O3/c21-18-12-17(7-9-23-18)25-20(28)24-16-6-8-22-15(11-16)5-4-13-2-1-3-14(10-13)19(26)27/h1-3,6-12H,(H,26,27)(H2,22,23,24,25,28)
2 InChIKey InChI 1.03 ATBXCKLXXDLBAC-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 C(=O)(Nc2cc(C#Cc1cccc(c1)C(O)=O)ncc2)Nc3cc(Cl)ncc3
4 SMILES CACTVS 3.385 OC(=O)c1cccc(c1)C#Cc2cc(NC(=O)Nc3ccnc(Cl)c3)ccn2
5 SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)C(=O)O)C#Cc2cc(ccn2)NC(=O)Nc3ccnc(c3)Cl
6 Canonical SMILES CACTVS 3.385 OC(=O)c1cccc(c1)C#Cc2cc(NC(=O)Nc3ccnc(Cl)c3)ccn2
7 Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)C(=O)O)C#Cc2cc(ccn2)NC(=O)Nc3ccnc(c3)Cl