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BioLiP

PDB CCD ID: KTK
Number of entries in BioLiP: 2
Chemical formula: C15 H13 N3 O3
InChI: InChI=1S/C15H13N3O3/c16-15-13(8-1-3-9(19)4-2-8)14(17-18-15)11-6-5-10(20)7-12(11)21/h1-7,19-21H,(H3,16,17,18)
InChIKey: QJXCNANYVSBOBZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Nc1n[nH]c(c2ccc(O)cc2O)c1c3ccc(O)cc3
OpenEye OEToolkits 1.7.6c1cc(ccc1c2c([nH]nc2N)c3ccc(cc3O)O)O
ACDLabs 12.01Oc3ccc(c2c(c1ccc(O)cc1)c(nn2)N)c(O)c3
Name:4-[3-amino-4-(4-hydroxyphenyl)-1H-pyrazol-5-yl]benzene-1,3-diol
ChEMBL: CHEMBL3805955
ZINC: ZINC000095920745
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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