Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : ZM4    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C24H25N5O/c1-4-21-19(22(25)29-24(27)28-21)12-6-15(3)20-13-18(7-5-14(20)2)16-8-10-17(11-9-16)23(26)30/h5,7-11,13,15H,4H2,1-3H3,(H2,26,30)(H4,25,27,28,29)/t15-/m0/s1
2 InChIKey InChI 1.03 YJUMTSDIAPDMCM-HNNXBMFYSA-N
3 SMILES ACDLabs 12.01 CCc1nc(N)nc(N)c1C#CC(C)c1cc(ccc1C)c1ccc(cc1)C(N)=O
4 SMILES CACTVS 3.385 CCc1nc(N)nc(N)c1C#C[CH](C)c2cc(ccc2C)c3ccc(cc3)C(N)=O
5 SMILES OpenEye OEToolkits 2.0.7 CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(ccc2C)c3ccc(cc3)C(=O)N
6 Canonical SMILES CACTVS 3.385 CCc1nc(N)nc(N)c1C#C[C@H](C)c2cc(ccc2C)c3ccc(cc3)C(N)=O
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CCc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(ccc2C)c3ccc(cc3)C(=O)N