Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 3EW    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H15BrClFN4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26)
2 InChIKey InChI 1.03 CYOHGALHFOKKQC-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Brc1ccc(c(Cl)c1)Nc2c(F)c3ncn(c3cc2C(=O)NOCCO)C
4 SMILES CACTVS 3.385 Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(cc12)C(=O)NOCCO
5 SMILES OpenEye OEToolkits 1.9.2 Cn1cnc2c1cc(c(c2F)Nc3ccc(cc3Cl)Br)C(=O)NOCCO
6 Canonical SMILES CACTVS 3.385 Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(cc12)C(=O)NOCCO
7 Canonical SMILES OpenEye OEToolkits 1.9.2 Cn1cnc2c1cc(c(c2F)Nc3ccc(cc3Cl)Br)C(=O)NOCCO