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BioLiP

PDB CCD ID: 96C
Number of entries in BioLiP: 2
Chemical formula: C21 H24 N2 O4
InChI: InChI=1S/C21H24N2O4/c1-6-27-16-9-7-14(8-10-16)17-13-23(2)22-20(17)15-11-18(24-3)21(26-5)19(12-15)25-4/h7-13H,6H2,1-5H3
InChIKey: YWYCRTNRTJCKHS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCOc1ccc(cc1)c2cn(nc2c3cc(c(c(c3)OC)OC)OC)C
ACDLabs 12.01CCOc1ccc(cc1)c2cn(C)nc2c3cc(c(c(c3)OC)OC)OC
CACTVS 3.385CCOc1ccc(cc1)c2cn(C)nc2c3cc(OC)c(OC)c(OC)c3
Name:4-(4-ethoxyphenyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole
ChEMBL: CHEMBL4295060
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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