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BioLiP

PDB CCD ID: 03Q
Number of entries in BioLiP: 2
Chemical formula: C22 H19 Cl F3 N5 O3
InChI: InChI=1S/C22H19ClF3N5O3/c23-17-11-15(12-27-21(17)34-16-3-1-2-14(10-16)22(24,25)26)30-20-19-18(28-13-29-20)4-5-31(19)6-8-33-9-7-32/h1-5,10-13,32H,6-9H2,(H,28,29,30)
InChIKey: XPUIECRALWERTL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01FC(F)(F)c4cc(Oc1ncc(cc1Cl)Nc2ncnc3c2n(cc3)CCOCCO)ccc4
OpenEye OEToolkits 1.7.0c1cc(cc(c1)Oc2c(cc(cn2)Nc3c4c(ccn4CCOCCO)ncn3)Cl)C(F)(F)F
CACTVS 3.370OCCOCCn1ccc2ncnc(Nc3cnc(Oc4cccc(c4)C(F)(F)F)c(Cl)c3)c12
Name:2-{2-[4-({5-chloro-6-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy}ethanol
ChEMBL: CHEMBL1614726
ZINC: ZINC000061355560
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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