Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 9CK    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H22BrN5O2/c20-16-4-1-2-5-17(16)24-10-3-11-25(24)18(26)13-23-19(27)22-12-14-6-8-15(21)9-7-14/h1-2,4-9H,3,10-13,21H2,(H2,22,23,27)
2 InChIKey InChI 1.03 CDUGYVAEBXUUHW-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 Nc1ccc(CNC(=O)NCC(=O)N2CCCN2c3ccccc3Br)cc1
4 SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)N2CCCN2C(=O)CNC(=O)NCc3ccc(cc3)N)Br
5 Canonical SMILES CACTVS 3.385 Nc1ccc(CNC(=O)NCC(=O)N2CCCN2c3ccccc3Br)cc1
6 Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)N2CCCN2C(=O)CNC(=O)NCc3ccc(cc3)N)Br