BioLiP

PDB

BioLiP

PDB CCD ID:

SLJ

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.385	CCCOc1ncccc1CN(C)c2ccc3n[nH]c(C(O)=O)c3c2
OpenEye OEToolkits 2.0.7	CCCOc1c(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, Lydia 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).