Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : D83    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C22H19N5/c23-21(24)16-7-3-14(4-8-16)13-1-5-15(6-2-13)19-11-17-9-10-18(22(25)26)12-20(17)27-19/h1-12,27H,(H3,23,24)(H3,25,26)
2 InChIKey InChI 1.03 UCQUHTKKHKLNML-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 [N@H]=C(N)c1ccc(cc1)c4ccc(c3cc2ccc(cc2n3)C(=[N@H])N)cc4
4 SMILES CACTVS 3.370 NC(=N)c1ccc(cc1)c2ccc(cc2)c3[nH]c4cc(ccc4c3)C(N)=N
5 SMILES OpenEye OEToolkits 1.7.2 c1cc(ccc1c2ccc(cc2)C(=N)N)c3cc4ccc(cc4[nH]3)C(=N)N
6 Canonical SMILES CACTVS 3.370 NC(=N)c1ccc(cc1)c2ccc(cc2)c3[nH]c4cc(ccc4c3)C(N)=N
7 Canonical SMILES OpenEye OEToolkits 1.7.2 [H]/N=C(/c1ccc(cc1)c2ccc(cc2)c3cc4ccc(cc4[nH]3)/C(=N\[H])/N)\N