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BioLiP

PDB CCD ID: EDJ
Number of entries in BioLiP: 5
Chemical formula: C21 H21 Br N4 O5
InChI: InChI=1S/C21H21BrN4O5/c1-23-19(27)13-7-5-6-8-15(13)31-20-14(22)11-24-21(26-20)25-12-9-16(28-2)18(30-4)17(10-12)29-3/h5-11H,1-4H3,(H,23,27)(H,24,25,26)
InChIKey: NEXGBSJERNQRSV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)c1ccccc1Oc2nc(Nc3cc(OC)c(OC)c(OC)c3)ncc2Br
OpenEye OEToolkits 2.0.7CNC(=O)c1ccccc1Oc2c(cnc(n2)Nc3cc(c(c(c3)OC)OC)OC)Br
ACDLabs 12.01c1(c(Br)cnc(n1)Nc2cc(OC)c(OC)c(OC)c2)Oc3ccccc3/C(O)=N/C
Name:2-({5-bromo-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}oxy)-N-methylbenzene-1-carboximidic acid
ChEMBL: CHEMBL4128069
ZINC: ZINC000253387916
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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