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BioLiP

PDB CCD ID: EUT
Number of entries in BioLiP: 1
Chemical formula: C18 H17 F5 N4 O2
InChI: InChI=1S/C18H17F5N4O2/c19-11-7-12(20)9-13(8-11)27-14(18(21,22)23)1-2-26-16(28)10-15(24-17(26)27)25-3-5-29-6-4-25/h7-10,14H,1-6H2/t14-/m0/s1
InChIKey: XTBZCKNQFVGNFT-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1c(cc(cc1F)F)N2[C@@H](CCN3C2=NC(=CC3=O)N4CCOCC4)C(F)(F)F
ACDLabs 12.01Fc1cc(cc(F)c1)N4C3=NC(N2CCOCC2)=CC(=O)N3CCC4C(F)(F)F
CACTVS 3.385Fc1cc(F)cc(c1)N2[CH](CCN3C(=O)C=C(N=C23)N4CCOCC4)C(F)(F)F
OpenEye OEToolkits 1.7.6c1c(cc(cc1F)F)N2C(CCN3C2=NC(=CC3=O)N4CCOCC4)C(F)(F)F
CACTVS 3.385Fc1cc(F)cc(c1)N2[C@@H](CCN3C(=O)C=C(N=C23)N4CCOCC4)C(F)(F)F
Name:(8S)-9-[3,5-bis(fluoranyl)phenyl]-2-morpholin-4-yl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
ChEMBL: CHEMBL4536855
ZINC: ZINC000144989825
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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