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BioLiP

PDB CCD ID: 506
Number of entries in BioLiP: 1
Chemical formula: C21 H15 F2 N3 O4
InChI: InChI=1S/C21H15F2N3O4/c22-15-3-4-18(30-17-11-14(2-1-6-24)10-16(23)12-17)19(13-15)29-9-8-26-7-5-20(27)25-21(26)28/h1-5,7,10-13H,8-9H2,(H,25,27,28)/b2-1+
InChIKey: USRHSVZSPKDGMT-OWOJBTEDSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N#C\C=C\c3cc(Oc2ccc(F)cc2OCCN1C=CC(=O)NC1=O)cc(F)c3
OpenEye OEToolkits 1.7.6c1cc(c(cc1F)OCCN2C=CC(=O)NC2=O)Oc3cc(cc(c3)F)C=CC#N
CACTVS 3.370Fc1ccc(Oc2cc(F)cc(C=CC#N)c2)c(OCCN3C=CC(=O)NC3=O)c1
CACTVS 3.370Fc1ccc(Oc2cc(F)cc(\C=C\C#N)c2)c(OCCN3C=CC(=O)NC3=O)c1
OpenEye OEToolkits 1.7.6c1cc(c(cc1F)OCCN2C=CC(=O)NC2=O)Oc3cc(cc(c3)F)/C=C/C#N
Name:(2E)-3-(3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-5-fluorophenyl)prop-2-enenitrile
ChEMBL: CHEMBL1923492
ZINC: ZINC000073196331
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)(download the PDF file).
  • 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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