Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : C5I    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H15N7O/c16-5-3-13(23)21-7-1-2-10(9-21)22-14-11-4-6-17-15(11)18-8-12(14)19-20-22/h4,6,8,10H,1-3,7,9H2,(H,17,18)/t10-/m1/s1
2 InChIKey InChI 1.03 COGIAVJREKAVDL-SNVBAGLBSA-N
3 SMILES ACDLabs 12.01 N#CCC(=O)N4CCCC(n3nnc2cnc1nccc1c23)C4
4 SMILES CACTVS 3.370 O=C(CC#N)N1CCC[CH](C1)n2nnc3cnc4[nH]ccc4c23
5 SMILES OpenEye OEToolkits 1.7.6 c1c[nH]c2c1c3c(cn2)nnn3C4CCCN(C4)C(=O)CC#N
6 Canonical SMILES CACTVS 3.370 O=C(CC#N)N1CCC[C@H](C1)n2nnc3cnc4[nH]ccc4c23
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1c[nH]c2c1c3c(cn2)nnn3[C@@H]4CCCN(C4)C(=O)CC#N