Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 4RK    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C25H22N8OS/c1-3-16-4-8-20(9-5-16)28-25-33(2)24(34)21(35-25)14-17-12-13-26-22(15-17)27-19-10-6-18(7-11-19)23-29-31-32-30-23/h4-15H,3H2,1-2H3,(H,26,27)(H,29,30,31,32)/b21-14-,28-25-
2 InChIKey InChI 1.03 WWPZBBQLQAEXGE-ZMSDRGEISA-N
3 SMILES ACDLabs 12.01 CCc1ccc(cc1)\N=C2\N(C(C(S2)=[C@H]c5cc(Nc3ccc(cc3)c4nnnn4)ncc5)=O)C
4 SMILES CACTVS 3.385 CCc1ccc(cc1)N=C2SC(=Cc3ccnc(Nc4ccc(cc4)c5[nH]nnn5)c3)C(=O)N2C
5 SMILES OpenEye OEToolkits 1.9.2 CCc1ccc(cc1)N=C2N(C(=O)C(=Cc3ccnc(c3)Nc4ccc(cc4)c5[nH]nnn5)S2)C
6 Canonical SMILES CACTVS 3.385 CCc1ccc(cc1)N=C2S\C(=C/c3ccnc(Nc4ccc(cc4)c5[nH]nnn5)c3)C(=O)N2C
7 Canonical SMILES OpenEye OEToolkits 1.9.2 CCc1ccc(cc1)/N=C\2/N(C(=O)/C(=C/c3ccnc(c3)Nc4ccc(cc4)c5[nH]nnn5)/S2)C