Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 4WF    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C11H11N3O3/c12-8-9(15)13-11(17)14(10(8)16)6-7-4-2-1-3-5-7/h1-5,16H,6,12H2,(H,13,15,17)
2 InChIKey InChI 1.03 HTIBHRPLOZXHDY-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C1C(=C(O)N(C(=O)N1)Cc2ccccc2)N
4 SMILES CACTVS 3.385 NC1=C(O)N(Cc2ccccc2)C(=O)NC1=O
5 SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)CN2C(=C(C(=O)NC2=O)N)O
6 Canonical SMILES CACTVS 3.385 NC1=C(O)N(Cc2ccccc2)C(=O)NC1=O
7 Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)CN2C(=C(C(=O)NC2=O)N)O