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. 2023 Dec 2;15:117. doi: 10.1186/s13321-023-00786-w

Table 2.

Matching fragments of CVV from PDBe CCDUtils’ fragment library

Name SMILES Structure Fragment library source
Amide CC(N) = O graphic file with name 13321_2023_786_Figb_HTML.gif PDBe
Benzofuran c1ccc2c(c1)CCO2 graphic file with name 13321_2023_786_Figc_HTML.gif PDBe
Cyclopropane C1CC1 graphic file with name 13321_2023_786_Figd_HTML.gif PDBe
Phenyl c1ccccc1 graphic file with name 13321_2023_786_Fige_HTML.gif PDBe
Z419084966 NCC(O)Cc1ccccc1 graphic file with name 13321_2023_786_Figf_HTML.gif ENAMINE