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BioLiP

PDB CCD ID: SLJ
Number of entries in BioLiP: 1
Chemical formula: C18 H20 N4 O3
InChI: InChI=1S/C18H20N4O3/c1-3-9-25-17-12(5-4-8-19-17)11-22(2)13-6-7-15-14(10-13)16(18(23)24)21-20-15/h4-8,10H,3,9,11H2,1-2H3,(H,20,21)(H,23,24)
InChIKey: RVGJIJTWOILHDF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCOc1ncccc1CN(C)c2ccc3n[nH]c(C(O)=O)c3c2
OpenEye OEToolkits 2.0.7CCCOc1c(cccn1)CN(C)c2ccc3c(c2)c([nH]n3)C(=O)O
Name:5-[methyl-[(2-propoxypyridin-3-yl)methyl]amino]-2~{H}-indazole-3-carboxylic acid
ChEMBL: CHEMBL5075958

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)(download the PDF file).
  • 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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