Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1OX    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H12N4O/c21-16-9-12(18-15-7-3-4-8-20(15)16)10-19-11-17-13-5-1-2-6-14(13)19/h1-9,11H,10H2
2 InChIKey InChI 1.03 BCWFSHAZZLFCIE-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C2C=C(N=C1C=CC=CN12)Cn3c4ccccc4nc3
4 SMILES CACTVS 3.370 O=C1C=C(Cn2cnc3ccccc23)N=C4C=CC=CN14
5 SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)ncn2CC3=CC(=O)N4C=CC=CC4=N3
6 Canonical SMILES CACTVS 3.370 O=C1C=C(Cn2cnc3ccccc23)N=C4C=CC=CN14
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)ncn2CC3=CC(=O)N4C=CC=CC4=N3