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BioLiP

PDB CCD ID: XS5
Number of entries in BioLiP: 1
Chemical formula: C20 H16 Cl F N4 O3
InChI: InChI=1S/C20H16ClFN4O3/c1-26-19(24-25-20(26)27)10-28-18-8-16(21)11(9-23)6-15(18)14-7-13(4-5-17(14)22)29-12-2-3-12/h4-8,12H,2-3,10H2,1H3,(H,25,27)
InChIKey: FUYSSUNMLZTNTR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1C(=O)NN=C1COc2cc(Cl)c(cc2c3cc(OC4CC4)ccc3F)C#N
ACDLabs 12.01Fc1ccc(OC2CC2)cc1c1cc(C#N)c(Cl)cc1OCC1=NNC(=O)N1C
OpenEye OEToolkits 2.0.7CN1C(=NNC1=O)COc2cc(c(cc2c3cc(ccc3F)OC4CC4)C#N)Cl
Name:(1P)-4-chloro-5'-(cyclopropyloxy)-2'-fluoro-6-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methoxy][1,1'-biphenyl]-3-carbonitrile
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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