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BioLiP

PDB CCD ID: 7A5
Number of entries in BioLiP: 1
Chemical formula: C18 H25 F3 N4 O3
InChI: InChI=1S/C18H25F3N4O3/c1-11(2)13(26)9-25-14(18(19,20)21)4-5-24-16(27)8-15(22-17(24)25)23-6-7-28-10-12(23)3/h8,11-12,14H,4-7,9-10H2,1-3H3/t12-,14+/m1/s1
InChIKey: ITCIAOUZMPREOO-OCCSQVGLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@@H]1COCCN1C2=CC(=O)N3CC[C@H](N(C3=N2)CC(=O)C(C)C)C(F)(F)F
CACTVS 3.385CC(C)C(=O)CN1[CH](CCN2C(=O)C=C(N=C12)N3CCOC[CH]3C)C(F)(F)F
OpenEye OEToolkits 1.7.6CC1COCCN1C2=CC(=O)N3CCC(N(C3=N2)CC(=O)C(C)C)C(F)(F)F
CACTVS 3.385CC(C)C(=O)CN1[C@@H](CCN2C(=O)C=C(N=C12)N3CCOC[C@H]3C)C(F)(F)F
ACDLabs 12.01FC(F)(F)C3N(C2=NC(N1C(COCC1)C)=CC(=O)N2CC3)CC(=O)C(C)C
Name:(8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-(3-methyl-2-oxobutyl)-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one
ChEMBL: CHEMBL4586628
ZINC: ZINC000210833955
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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