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BioLiP

PDB CCD ID: 5J6
Number of entries in BioLiP: 9
Chemical formula: C20 H18 Br F N4 O3 S
InChI: InChI=1S/C20H18BrFN4O3S/c1-28-20(27)16-15(11-26-5-7-29-8-6-26)24-18(19-23-4-9-30-19)25-17(16)13-3-2-12(22)10-14(13)21/h2-4,9-10H,5-8,11H2,1H3
InChIKey: RVCJKGYMRDZTJU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2COC(=O)c1c(nc(nc1c2ccc(cc2Br)F)c3nccs3)CN4CCOCC4
ACDLabs 12.01Fc1cc(Br)c(cc1)c3nc(c2sccn2)nc(c3C(OC)=O)CN4CCOCC4
CACTVS 3.385COC(=O)c1c(CN2CCOCC2)nc(nc1c3ccc(F)cc3Br)c4sccn4
Name:methyl 4-(2-bromo-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)pyrimidine-5-carboxylate;
NVR10-001E2
ZINC: ZINC000263620999
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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