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BioLiP

PDB CCD ID: 43P
Number of entries in BioLiP: 1
Chemical formula: C14 H14 N4 O2
InChI: InChI=1S/C14H14N4O2/c1-2-8-3-9(13(20)4-12(8)19)14-10(5-17-18-14)11-6-15-7-16-11/h3-7,19-20H,2H2,1H3,(H,15,16)(H,17,18)
InChIKey: ATORUNMAUREKMH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCc1cc(c(cc1O)O)c2c(c[nH]n2)c3c[nH]cn3
ACDLabs 10.04n1cncc1c2c(nnc2)c3cc(c(O)cc3O)CC
CACTVS 3.341CCc1cc(c(O)cc1O)c2n[nH]cc2c3c[nH]cn3
Name:4-(1H-IMIDAZOL-4-YL)-3-(5-ETHYL-2,4-DIHYDROXY-PHENYL)-1H-PYRAZOLE
ChEMBL: CHEMBL360563
DrugBank: DB03749
ZINC: ZINC000016051694
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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