Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 92P    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C9H8N2O2/c1-13-9(12)7-5-11-8-6(7)3-2-4-10-8/h2-5H,1H3,(H,10,11)
2 InChIKey InChI 1.03 XYRUNIAHPKBUJT-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(OC)c2c1cccnc1nc2
4 SMILES CACTVS 3.385 COC(=O)c1c[nH]c2ncccc12
5 SMILES OpenEye OEToolkits 1.9.2 COC(=O)c1c[nH]c2c1cccn2
6 Canonical SMILES CACTVS 3.385 COC(=O)c1c[nH]c2ncccc12
7 Canonical SMILES OpenEye OEToolkits 1.9.2 COC(=O)c1c[nH]c2c1cccn2