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BioLiP

PDB CCD ID: 9JP
Number of entries in BioLiP: 2
Chemical formula: C27 H23 F N4 O5
InChI: InChI=1S/C27H23FN4O5/c1-17-20-13-18(16-29)7-8-19(20)21(31(2)26(34)15-28)14-24(17)37-23-6-4-3-5-22(23)36-12-11-32-10-9-25(33)30-27(32)35/h3-10,13-14H,11-12,15H2,1-2H3,(H,30,33,35)
InChIKey: FGIZVIJZVLIADM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C(=O)CF)c1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N
ACDLabs 12.01c1c(c(ccc1)OCCN2C=CC(=O)NC2=O)Oc3cc(c4c(c3C)cc(cc4)C#N)N(C(=O)CF)C
OpenEye OEToolkits 2.0.6Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)N(C)C(=O)CF)C#N
Name:N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-2-fluoro-N-methylacetamide
ChEMBL: CHEMBL4483362
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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