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BioLiP

PDB CCD ID: WTM
Number of entries in BioLiP: 1
Chemical formula: C19 H17 F N4 O4
InChI: InChI=1S/C19H17FN4O4/c1-28-14-10-11(6-8-21-14)7-9-22-18(26)15-16(25)19(27)24-17(23-15)12-4-2-3-5-13(12)20/h2-6,8,10,25H,7,9H2,1H3,(H,22,26)(H,23,24,27)
InChIKey: UVUDZFBAAXHOBN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)c3ccccc3F)ccn1
ACDLabs 12.01C=1(NC(=O)C(=C(N=1)C(=O)NCCc2cc(OC)ncc2)O)c3ccccc3F
OpenEye OEToolkits 2.0.7COc1cc(ccn1)CCNC(=O)C2=C(C(=O)NC(=N2)c3ccccc3F)O
Name:2-(2-fluorophenyl)-5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-1,6-dihydropyrimidine-4-carboxamide
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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