Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : DYG    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H15N3O6/c16-10(6-12(20)21)14-17-11(15(24)18(14)7-13(22)23)5-8-1-3-9(19)4-2-8/h1-5,10,19H,6-7,16H2,(H,20,21)(H,22,23)/b11-5-/t10-/m0/s1
2 InChIKey InChI 1.03 PGTRRWBPGBMHIF-QIMWGGGBSA-N
3 SMILES ACDLabs 10.04 O=C(O)CC(N)C1=N/C(C(=O)N1CC(=O)O)=C\c2ccc(O)cc2
4 SMILES CACTVS 3.341 N[CH](CC(O)=O)C1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C=C2C(=O)N(C(=N2)C(CC(=O)O)N)CC(=O)O)O
6 Canonical SMILES CACTVS 3.341 N[C@@H](CC(O)=O)C1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1\C=C/2\C(=O)N(C(=N2)[C@H](CC(=O)O)N)CC(=O)O)O