Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : YCF    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H24N10O3/c1-11(24-26-17(20)28-31)13-3-7-15(8-4-13)22-19(30)23-16-9-5-14(6-10-16)12(2)25-27-18(21)29-32/h3-10,31-32H,1-2H3,(H3,20,26,28)(H3,21,27,29)(H2,22,23,30)/b24-11+,25-12+
2 InChIKey InChI 1.03 VVGIJVMXIRYKIO-DHSUVYDUSA-N
3 SMILES ACDLabs 12.01 O=C(Nc1ccc(cc1)\C(=N\NC(=N\O)\N)C)Nc2ccc(\C(=N\NC(=[N@H])NO)C)cc2
4 SMILES CACTVS 3.370 CC(=NNC(N)=NO)c1ccc(NC(=O)Nc2ccc(cc2)C(C)=NNC(=N)NO)cc1
5 SMILES OpenEye OEToolkits 1.7.0 CC(=NNC(=NO)N)c1ccc(cc1)NC(=O)Nc2ccc(cc2)C(=NNC(=N)NO)C
6 Canonical SMILES CACTVS 3.370 CC(=N/N/C(N)=N/O)\c1ccc(NC(=O)Nc2ccc(cc2)C(/C)=N/NC(=N)NO)cc1
7 Canonical SMILES OpenEye OEToolkits 1.7.0 [H]/N=C(\N/N=C(\C)/c1ccc(cc1)NC(=O)Nc2ccc(cc2)/C(=N/N/C(=N/O)/N)/C)/NO