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BioLiP

PDB CCD ID: 29A
Number of entries in BioLiP: 1
Chemical formula: C21 H18 Cl F2 N3 O4
InChI: InChI=1S/C21H18ClF2N3O4/c1-12-2-3-13(19(29)25-6-7-28)8-17(12)27-11-26-20(18(22)21(27)30)31-10-14-4-5-15(23)9-16(14)24/h2-5,8-9,11,28H,6-7,10H2,1H3,(H,25,29)
InChIKey: XIPYKUQAZQIESI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1ccc(cc1N2C=NC(=C(C2=O)Cl)OCc3ccc(cc3F)F)C(=O)NCCO
CACTVS 3.370Cc1ccc(cc1N2C=NC(=C(Cl)C2=O)OCc3ccc(F)cc3F)C(=O)NCCO
ACDLabs 12.01Fc1ccc(c(F)c1)COC=3N=CN(c2c(ccc(C(=O)NCCO)c2)C)C(=O)C=3Cl
Name:3-{5-chloro-4-[(2,4-difluorobenzyl)oxy]-6-oxopyrimidin-1(6H)-yl}-N-(2-hydroxyethyl)-4-methylbenzamide
ChEMBL: CHEMBL1738710
ZINC: ZINC000038240313
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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