Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : CT8    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H13BrN6/c18-14-3-1-2-13(8-14)15-9-16(24-17(23-15)21-11-22-24)20-10-12-4-6-19-7-5-12/h1-9,11H,10H2,(H,20,21,22,23)/p+1
2 InChIKey InChI 1.03 YWBFPKPWMSWWEA-UHFFFAOYSA-O
3 SMILES ACDLabs 10.04 Brc4cccc(c1nc3ncn[n+]3c(c1)NCc2ccncc2)c4
4 SMILES CACTVS 3.341 Brc1cccc(c1)c2cc(NCc3ccncc3)[n+]4[nH]cnc4n2
5 SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)Br)c2cc([n+]3c(n2)nc[nH]3)NCc4ccncc4
6 Canonical SMILES CACTVS 3.341 Brc1cccc(c1)c2cc(NCc3ccncc3)[n+]4[nH]cnc4n2
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)Br)c2cc([n+]3c(n2)nc[nH]3)NCc4ccncc4