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BioLiP

PDB CCD ID: I45
Number of entries in BioLiP: 1
Chemical formula: C22 H19 Br F2 N2 O3
InChI: InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)
InChIKey: KCAJXIDMCNPGHZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Fc1ccc(c(F)c1)COC=3C=C(N(c2c(ccc(C(=O)NC)c2)C)C(=O)C=3Br)C
CACTVS 3.341CNC(=O)c1ccc(C)c(c1)N2C(=CC(=C(Br)C2=O)OCc3ccc(F)cc3F)C
OpenEye OEToolkits 1.5.0Cc1ccc(cc1N2C(=CC(=C(C2=O)Br)OCc3ccc(cc3F)F)C)C(=O)NC
Name:3-{3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1(2H)-yl}-N,4-dimethylbenzamide
ChEMBL: CHEMBL1088751
DrugBank: DB07941
ZINC: ZINC000013980453
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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