Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : WF8    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H16N6O/c1-10(2)18-12-8-13(22)21(11-6-4-3-5-7-11)20-14(12)15-16-9-17-19-15/h3-10,18H,1-2H3,(H,16,17,19)
2 InChIKey InChI 1.03 VZIFGHQBDGDZHH-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C2N(N=C(c1ncnn1)C(NC(C)C)=C2)c3ccccc3
4 SMILES CACTVS 3.385 CC(C)NC1=CC(=O)N(N=C1c2n[nH]cn2)c3ccccc3
5 SMILES OpenEye OEToolkits 1.9.2 CC(C)NC1=CC(=O)N(N=C1c2nc[nH]n2)c3ccccc3
6 Canonical SMILES CACTVS 3.385 CC(C)NC1=CC(=O)N(N=C1c2n[nH]cn2)c3ccccc3
7 Canonical SMILES OpenEye OEToolkits 1.9.2 CC(C)NC1=CC(=O)N(N=C1c2nc[nH]n2)c3ccccc3