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BioLiP

PDB CCD ID: EK4
Number of entries in BioLiP: 1
Chemical formula: C23 H19 F3 N4 O2
InChI: InChI=1S/C23H19F3N4O2/c24-23(25,26)17-8-4-7-15(9-17)18-12-28-30-21(18)16-10-19(27-11-16)22(32)29-20(13-31)14-5-2-1-3-6-14/h1-12,20,27,31H,13H2,(H,28,30)(H,29,32)/t20-/m1/s1
InChIKey: ZSJWFEBPAQOKJC-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)[C@@H](CO)NC(=O)c2cc(c[nH]2)c3c(cn[nH]3)c4cccc(c4)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1cccc(c1)c4c(c3cc(C(=O)NC(c2ccccc2)CO)nc3)nnc4
CACTVS 3.370OC[C@@H](NC(=O)c1[nH]cc(c1)c2[nH]ncc2c3cccc(c3)C(F)(F)F)c4ccccc4
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(CO)NC(=O)c2cc(c[nH]2)c3c(cn[nH]3)c4cccc(c4)C(F)(F)F
CACTVS 3.370OC[CH](NC(=O)c1[nH]cc(c1)c2[nH]ncc2c3cccc(c3)C(F)(F)F)c4ccccc4
Name:N-[(1S)-2-hydroxy-1-phenylethyl]-4-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}-1H-pyrrole-2-carboxamide
ZINC: ZINC000071788643
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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