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BioLiP

PDB CCD ID: RBQ
Number of entries in BioLiP: 2
Chemical formula: C17 H25 F3 N4 O3
InChI: InChI=1S/C17H25F3N4O3/c1-12(2)27-10-7-23-13(17(18,19)20)3-4-24-15(25)11-14(21-16(23)24)22-5-8-26-9-6-22/h11-13H,3-10H2,1-2H3/t13-/m0/s1
InChIKey: MYULDSNSZNSXKG-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)OCCN1[C@@H](CCN2C(=O)C=C(N=C12)N3CCOCC3)C(F)(F)F
ACDLabs 12.01FC(F)(F)C3N(C2=NC(N1CCOCC1)=CC(=O)N2CC3)CCOC(C)C
OpenEye OEToolkits 1.7.6CC(C)OCCN1C(CCN2C1=NC(=CC2=O)N3CCOCC3)C(F)(F)F
CACTVS 3.385CC(C)OCCN1[CH](CCN2C(=O)C=C(N=C12)N3CCOCC3)C(F)(F)F
OpenEye OEToolkits 1.7.6CC(C)OCCN1[C@@H](CCN2C1=NC(=CC2=O)N3CCOCC3)C(F)(F)F
Name:(8S)-2-(morpholin-4-yl)-9-[2-(propan-2-yloxy)ethyl]-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one
ChEMBL: CHEMBL4470174
ZINC: ZINC000200661443
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)(download the PDF file).
  • 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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