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BioLiP

PDB CCD ID: XAJ
Number of entries in BioLiP: 4
Chemical formula: C17 H15 F3 N2 O3
InChI: InChI=1S/C17H15F3N2O3/c1-3-24-16(23)13-9(2)11(7-21-13)6-10-4-5-12(17(18,19)20)14-15(10)25-8-22-14/h4-5,7-8,21H,3,6H2,1-2H3
InChIKey: ZZBNHKLWSWWKKF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOC(=O)c1c(c(c[nH]1)Cc2ccc(c3c2ocn3)C(F)(F)F)C
CACTVS 3.385CCOC(=O)c1[nH]cc(Cc2ccc(c3ncoc23)C(F)(F)F)c1C
ACDLabs 12.01c1nc(c(C)c1Cc2c3c(c(cc2)C(F)(F)F)nco3)C(=O)OCC
Name:ethyl 3-methyl-4-{[4-(trifluoromethyl)-1,3-benzoxazol-7-yl]methyl}-1H-pyrrole-2-carboxylate
ChEMBL: CHEMBL4877462
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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