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BioLiP

PDB CCD ID: 4QC
Number of entries in BioLiP: 1
Chemical formula: C29 H26 F3 N5 O2
InChI: InChI=1S/C29H26F3N5O2/c1-35(2)17-20-6-3-4-9-23(20)18-10-12-21(13-11-18)36-15-14-24-25(28(36)39)37(34-26(24)29(30,31)32)22-8-5-7-19(16-22)27(33)38/h3-13,16H,14-15,17H2,1-2H3,(H2,33,38)
InChIKey: PKGPGSWPKRHPKB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(C)Cc1ccccc1c2ccc(cc2)N3CCc4c(n(nc4C(F)(F)F)c5cccc(c5)C(=O)N)C3=O
ACDLabs 10.04FC(F)(F)c1nn(c2c1CCN(C2=O)c4ccc(c3ccccc3CN(C)C)cc4)c5cc(C(=O)N)ccc5
CACTVS 3.341CN(C)Cc1ccccc1c2ccc(cc2)N3CCc4c(n(nc4C(F)(F)F)c5cccc(c5)C(N)=O)C3=O
Name:3-[6-{2'-[(DIMETHYLAMINO)METHYL]BIPHENYL-4-YL}-7-OXO-3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-PYRAZOLO[3,4-C]PYRIDIN-1-YL]BENZAMIDE
ChEMBL: CHEMBL222079
ZINC: ZINC000014950570
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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