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BioLiP

PDB CCD ID: GH4
Number of entries in BioLiP: 1
Chemical formula: C21 H19 F N4 O3
InChI: InChI=1S/C21H19FN4O3/c22-17-12-24-20(11-23)25-21(17)26(8-9-27-16-4-2-1-3-5-16)13-15-6-7-18-19(10-15)29-14-28-18/h1-7,10-12,23H,8-9,13-14H2/b23-11+
InChIKey: WKKCNOKGPKWFJS-FOKLQQMPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)OCCN(Cc2ccc3c(c2)OCO3)c4c(cnc(n4)C=N)F
OpenEye OEToolkits 2.0.6[H]/N=C/c1ncc(c(n1)N(CCOc2ccccc2)Cc3ccc4c(c3)OCO4)F
CACTVS 3.385Fc1cnc(C=N)nc1N(CCOc2ccccc2)Cc3ccc4OCOc4c3
Name:4-[1,3-benzodioxol-5-ylmethyl(2-phenoxyethyl)amino]-5-fluoropyrimidine-2-carbonitrile
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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