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BioLiP

PDB CCD ID: 14D
Number of entries in BioLiP: 1
Chemical formula: C24 H24 F3 N3 O3
InChI: InChI=1S/C24H24F3N3O3/c1-16-13-30(23(32)28-22(16)31)19-7-4-10-29(15-19)14-17-5-2-8-20(11-17)33-21-9-3-6-18(12-21)24(25,26)27/h2-3,5-6,8-9,11-13,19H,4,7,10,14-15H2,1H3,(H,28,31,32)/t19-/m0/s1
InChIKey: OVDFDRSJZJQKLN-IBGZPJMESA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC1=CN([CH]2CCCN(C2)Cc3cccc(Oc4cccc(c4)C(F)(F)F)c3)C(=O)NC1=O
CACTVS 3.370CC1=CN([C@H]2CCCN(C2)Cc3cccc(Oc4cccc(c4)C(F)(F)F)c3)C(=O)NC1=O
OpenEye OEToolkits 1.7.6CC1=CN(C(=O)NC1=O)C2CCCN(C2)Cc3cccc(c3)Oc4cccc(c4)C(F)(F)F
OpenEye OEToolkits 1.7.6CC1=CN(C(=O)NC1=O)[C@H]2CCCN(C2)Cc3cccc(c3)Oc4cccc(c4)C(F)(F)F
ACDLabs 12.01FC(F)(F)c4cc(Oc1cc(ccc1)CN3CCCC(N2C=C(C(=O)NC2=O)C)C3)ccc4
Name:5-methyl-1-[(3S)-1-{3-[3-(trifluoromethyl)phenoxy]benzyl}piperidin-3-yl]pyrimidine-2,4(1H,3H)-dione
ZINC: ZINC000095576357
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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