Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : J2V    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H17N5O2/c1-12(26)24-16-10-13(7-9-21-16)19-18(14-5-6-17(27-2)23-11-14)20-15(25-19)4-3-8-22-20/h3-11,25H,1-2H3,(H,21,24,26)
2 InChIKey InChI 1.03 XODSKPZUYKGNMW-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 c4c(c2c1c(cccn1)nc2c3cc(ncc3)NC(=O)C)ccc(n4)OC
4 SMILES CACTVS 3.385 COc1ccc(cn1)c2c([nH]c3cccnc23)c4ccnc(NC(C)=O)c4
5 SMILES OpenEye OEToolkits 2.0.6 CC(=O)Nc1cc(ccn1)c2c(c3c([nH]2)cccn3)c4ccc(nc4)OC
6 Canonical SMILES CACTVS 3.385 COc1ccc(cn1)c2c([nH]c3cccnc23)c4ccnc(NC(C)=O)c4
7 Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=O)Nc1cc(ccn1)c2c(c3c([nH]2)cccn3)c4ccc(nc4)OC