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BioLiP

PDB CCD ID: JXM
Number of entries in BioLiP: 1
Chemical formula: C20 H23 F3 N4 O3
InChI: InChI=1S/C20H23F3N4O3/c21-20(22,23)16-6-7-26-18(29)12-17(25-8-10-30-11-9-25)24-19(26)27(16)13-15(28)14-4-2-1-3-5-14/h1-5,12,15-16,28H,6-11,13H2/t15-,16-/m0/s1
InChIKey: PZFUMOISBVVUGC-HOTGVXAUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[CH](CN1[CH](CCN2C(=O)C=C(N=C12)N3CCOCC3)C(F)(F)F)c4ccccc4
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(CN2C(CCN3C2=NC(=CC3=O)N4CCOCC4)C(F)(F)F)O
ACDLabs 12.01FC(F)(F)C3N(C2=NC(N1CCOCC1)=CC(=O)N2CC3)CC(O)c4ccccc4
CACTVS 3.385O[C@@H](CN1[C@@H](CCN2C(=O)C=C(N=C12)N3CCOCC3)C(F)(F)F)c4ccccc4
OpenEye OEToolkits 1.7.6c1ccc(cc1)[C@H](CN2[C@@H](CCN3C2=NC(=CC3=O)N4CCOCC4)C(F)(F)F)O
Name:(8S)-9-[(2R)-2-hydroxy-2-phenylethyl]-2-(morpholin-4-yl)-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one
ChEMBL: CHEMBL4536755
ZINC: ZINC000114867562
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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