Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : XU1    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C12H8N2O/c15-12-10-5-2-1-4-8(10)9-6-3-7-13-11(9)14-12/h1-7H,(H,13,14,15)
2 InChIKey InChI 1.03 YLSBDRGLLZDAKB-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C2c3c(c1c(nccc1)N2)cccc3
4 SMILES CACTVS 3.370 O=C1Nc2ncccc2c3ccccc13
5 SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)-c3cccnc3NC2=O
6 Canonical SMILES CACTVS 3.370 O=C1Nc2ncccc2c3ccccc13
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)-c3cccnc3NC2=O