Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : A1AKI    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C17H15BrN4O3/c1-22-16-13(9-20-22)12(6-7-19-16)17(25)21-14(8-15(23)24)10-2-4-11(18)5-3-10/h2-7,9,14H,8H2,1H3,(H,21,25)(H,23,24)/t14-/m1/s1
2 InChIKey InChI 1.06 HNXRGQKHEKNAON-CQSZACIVSA-N
3 SMILES ACDLabs 12.01 Brc1ccc(cc1)C(CC(=O)O)NC(=O)c1ccnc2c1cnn2C
4 SMILES CACTVS 3.385 Cn1ncc2c(ccnc12)C(=O)N[CH](CC(O)=O)c3ccc(Br)cc3
5 SMILES OpenEye OEToolkits 2.0.7 Cn1c2c(cn1)c(ccn2)C(=O)NC(CC(=O)O)c3ccc(cc3)Br
6 Canonical SMILES CACTVS 3.385 Cn1ncc2c(ccnc12)C(=O)N[C@@H](CC(O)=O)c3ccc(Br)cc3
7 Canonical SMILES OpenEye OEToolkits 2.0.7 Cn1c2c(cn1)c(ccn2)C(=O)N[C@@H](CC(=O)O)c3ccc(cc3)Br