Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : DB9    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H18N6/c22-19(23)13-6-4-12(5-7-13)14-2-1-3-16(10-14)21-26-17-9-8-15(20(24)25)11-18(17)27-21/h1-11H,(H3,22,23)(H3,24,25)(H,26,27)
2 InChIKey InChI 1.03 LRMPNDUSMWYCMH-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 [N@H]=C(N)c1ccc(cc1)c4cccc(c3nc2ccc(cc2n3)C(=[N@H])N)c4
4 SMILES CACTVS 3.341 NC(=N)c1ccc(cc1)c2cccc(c2)c3[nH]c4cc(ccc4n3)C(N)=N
5 SMILES OpenEye OEToolkits 1.5.0 [H]N=C(c1ccc(cc1)c2cccc(c2)c3[nH]c4cc(ccc4n3)C(=N[H])N)N
6 Canonical SMILES CACTVS 3.341 NC(=N)c1ccc(cc1)c2cccc(c2)c3[nH]c4cc(ccc4n3)C(N)=N
7 Canonical SMILES OpenEye OEToolkits 1.5.0 [H]/N=C(\c1ccc(cc1)c2cccc(c2)c3[nH]c4cc(ccc4n3)/C(=N\[H])/N)/N