Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : A1AKG    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C15H13N5O3/c21-12(22)7-11(9-1-4-16-5-2-9)20-15(23)13-10-3-6-17-14(10)19-8-18-13/h1-6,8,11H,7H2,(H,20,23)(H,21,22)(H,17,18,19)/t11-/m1/s1
2 InChIKey InChI 1.06 HCKDZPDKIDVDLJ-LLVKDONJSA-N
3 SMILES ACDLabs 12.01 O=C(O)CC(NC(=O)c1ncnc2[NH]ccc12)c1ccncc1
4 SMILES CACTVS 3.385 OC(=O)C[CH](NC(=O)c1ncnc2[nH]ccc12)c3ccncc3
5 SMILES OpenEye OEToolkits 2.0.7 c1c[nH]c2c1c(ncn2)C(=O)NC(CC(=O)O)c3ccncc3
6 Canonical SMILES CACTVS 3.385 OC(=O)C[C@H](NC(=O)c1ncnc2[nH]ccc12)c3ccncc3
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1c[nH]c2c1c(ncn2)C(=O)N[C@@H](CC(=O)O)c3ccncc3