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BioLiP

PDB CCD ID: FMY
Number of entries in BioLiP: 1
Chemical formula: C26 H27 F N8 O2
InChI: InChI=1S/C26H27FN8O2/c27-20-15-19(16-23(17-20)33-7-11-36-12-8-33)24-5-6-28-25(31-24)30-21-1-3-22(4-2-21)35-18-29-26(32-35)34-9-13-37-14-10-34/h1-6,15-18H,7-14H2,(H,28,30,31)
InChIKey: AHMHIFXJPSHHPH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(ccc1/N=C\2/NC=CC(=N2)c3cc(cc(c3)F)N4CCOCC4)n5cnc(n5)N6CCOCC6
CACTVS 3.352Fc1cc(cc(c1)C2=NC(NC=C2)=Nc3ccc(cc3)n4cnc(n4)N5CCOCC5)N6CCOCC6
OpenEye OEToolkits 1.7.0c1cc(ccc1N=C2NC=CC(=N2)c3cc(cc(c3)F)N4CCOCC4)n5cnc(n5)N6CCOCC6
Name:N-[(2Z)-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2(1H)-ylidene]-4-(3-morpholin-4-yl-1H-1,2,4-triazol-1-yl)aniline
ChEMBL: CHEMBL585951
ZINC: ZINC000044460355
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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