Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0YO    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H17N5O2/c1-28-18-11-24-20(13-8-12-4-2-3-5-15(12)23-10-13)26-19(18)17-9-14-16(25-17)6-7-22-21(14)27/h2-5,8-11,25H,6-7H2,1H3,(H,22,27)
2 InChIKey InChI 1.03 CIUATZJWGJGLPW-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C2c1cc(nc1CCN2)c3nc(ncc3OC)c4cc5ccccc5nc4
4 SMILES CACTVS 3.370 COc1cnc(nc1c2[nH]c3CCNC(=O)c3c2)c4cnc5ccccc5c4
5 SMILES OpenEye OEToolkits 1.7.6 COc1cnc(nc1c2cc3c([nH]2)CCNC3=O)c4cc5ccccc5nc4
6 Canonical SMILES CACTVS 3.370 COc1cnc(nc1c2[nH]c3CCNC(=O)c3c2)c4cnc5ccccc5c4
7 Canonical SMILES OpenEye OEToolkits 1.7.6 COc1cnc(nc1c2cc3c([nH]2)CCNC3=O)c4cc5ccccc5nc4