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BioLiP

PDB CCD ID: S6D
Number of entries in BioLiP: 2
Chemical formula: C16 H19 F3 N4 O2
InChI: InChI=1S/C16H19F3N4O2/c1-8-2-3-23(8)15-20-12(16(17,18)19)5-13(21-15)22-6-10-9(4-14(24)25)11(10)7-22/h5,8-11H,2-4,6-7H2,1H3,(H,24,25)/t8-,9-,10-,11+/m0/s1
InChIKey: MDUYWDNWFXSMJJ-XWLWVQCSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H]1CCN1c2nc(cc(n2)C(F)(F)F)N3C[C@@H]4[C@H](C3)C4CC(O)=O
OpenEye OEToolkits 2.0.7CC1CCN1c2nc(cc(n2)N3CC4C(C3)C4CC(=O)O)C(F)(F)F
OpenEye OEToolkits 2.0.7C[C@H]1CCN1c2nc(cc(n2)N3C[C@@H]4[C@H](C3)C4CC(=O)O)C(F)(F)F
CACTVS 3.385C[CH]1CCN1c2nc(cc(n2)C(F)(F)F)N3C[CH]4[CH](C3)C4CC(O)=O
Name:2-[(1~{S},5~{R})-3-[2-[(2~{S})-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethanoic acid
ChEMBL: CHEMBL4549658
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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