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BioLiP

PDB CCD ID: M35
Number of entries in BioLiP: 2
Chemical formula: C25 H20 F4 N4 O3 S
InChI: InChI=1S/C25H20F4N4O3S/c1-37(35,36)22-8-3-2-7-18(22)16-9-10-20(19(26)12-16)31-24(34)21-13-23(25(27,28)29)32-33(21)17-6-4-5-15(11-17)14-30/h2-13H,14,30H2,1H3,(H,31,34)
InChIKey: ZLUOAFAJSUPHOG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[S](=O)(=O)c1ccccc1c2ccc(NC(=O)c3cc(nn3c4cccc(CN)c4)C(F)(F)F)c(F)c2
OpenEye OEToolkits 1.7.0CS(=O)(=O)c1ccccc1c2ccc(c(c2)F)NC(=O)c3cc(nn3c4cccc(c4)CN)C(F)(F)F
ACDLabs 12.01O=S(=O)(c1ccccc1c2ccc(c(F)c2)NC(=O)c4cc(nn4c3cccc(c3)CN)C(F)(F)F)C
Name:1-[3-(aminomethyl)phenyl]-N-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
ChEMBL: CHEMBL176140
ZINC: ZINC000001490578
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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