Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : JZJ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H16BrN3/c19-15-7-5-12(6-8-15)17-11-21-18(22-17)16-9-13-3-1-2-4-14(13)10-20-16/h1-8,11,16,20H,9-10H2,(H,21,22)/t16-/m0/s1
2 InChIKey InChI 1.03 ZBOUSWQJXIKQSX-INIZCTEOSA-N
3 SMILES ACDLabs 11.02 Brc1ccc(cc1)c2nc(nc2)C4NCc3ccccc3C4
4 SMILES CACTVS 3.352 Brc1ccc(cc1)c2c[nH]c(n2)[CH]3Cc4ccccc4CN3
5 SMILES OpenEye OEToolkits 1.7.0 c1ccc2c(c1)CC(NC2)c3[nH]cc(n3)c4ccc(cc4)Br
6 Canonical SMILES CACTVS 3.352 Brc1ccc(cc1)c2c[nH]c(n2)[C@@H]3Cc4ccccc4CN3
7 Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc2c(c1)C[C@H](NC2)c3[nH]cc(n3)c4ccc(cc4)Br