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BioLiP

PDB CCD ID: F9J
Number of entries in BioLiP: 2
Chemical formula: C18 H20 F2 N8 O2
InChI: InChI=1S/C18H20F2N8O2/c1-10-7-13(27-26-10)23-18-24-16(28-3-5-29-6-4-28)14(20)17(25-18)30-11(2)15-21-8-12(19)9-22-15/h7-9,11H,3-6H2,1-2H3,(H2,23,24,25,26,27)/t11-/m0/s1
InChIKey: NFYAORHLODKCQX-NSHDSACASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](Oc1nc(Nc2[nH]nc(C)c2)nc(N3CCOCC3)c1F)c4ncc(F)cn4
ACDLabs 12.01Fc1cnc(nc1)C(Oc3nc(nc(N2CCOCC2)c3F)Nc4cc(nn4)C)C
OpenEye OEToolkits 1.9.2Cc1cc([nH]n1)Nc2nc(c(c(n2)OC(C)c3ncc(cn3)F)F)N4CCOCC4
OpenEye OEToolkits 1.9.2Cc1cc([nH]n1)Nc2nc(c(c(n2)O[C@@H](C)c3ncc(cn3)F)F)N4CCOCC4
CACTVS 3.385C[C@H](Oc1nc(Nc2[nH]nc(C)c2)nc(N3CCOCC3)c1F)c4ncc(F)cn4
Name:5-FLUORO-4-[(1S)-1-(5-FLUOROPYRIMIDIN-2-YL)ETHOXY]-N-(5-METHYL-1H-PYRAZOL-3-YL)-6-MORPHOLINO-PYRIMIDIN-2-AMINE
ChEMBL: CHEMBL2381980
ZINC: ZINC000095921072
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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