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BioLiP

PDB CCD ID: 3HN
Number of entries in BioLiP: 1
Chemical formula: C23 H19 F N6 O2
InChI: InChI=1S/C23H19FN6O2/c1-15-11-19(9-10-25-15)27-22(31)16-3-2-4-21(12-16)30-14-20(13-26-30)29-23(32)28-18-7-5-17(24)6-8-18/h2-14H,1H3,(H,25,27,31)(H2,28,29,32)
InChIKey: CHEAXMFRMQDNIT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc1ccc(cc1)NC(=O)Nc2cn(nc2)c4cccc(C(=O)Nc3ccnc(c3)C)c4
OpenEye OEToolkits 1.9.2Cc1cc(ccn1)NC(=O)c2cccc(c2)n3cc(cn3)NC(=O)Nc4ccc(cc4)F
CACTVS 3.385Cc1cc(NC(=O)c2cccc(c2)n3cc(NC(=O)Nc4ccc(F)cc4)cn3)ccn1
Name:3-(4-{[(4-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(2-methylpyridin-4-yl)benzamide
ZINC: ZINC000215992495
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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