BioLiP

PDB

BioLiP

PDB CCD ID:

UMJ

Number of entries in BioLiP:

Chemical formula:

C15 H18 N2 O2

InChI:

InChI=1S/C15H18N2O2/c1-15(2,3)13-9-12(14(18)19)17(16-13)10-11-7-5-4-6-8-11/h4-9H,10H2,1-3H3,(H,18,19)

InChIKey:

IJXYLILRNVOJNF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(C)c1cc(n(n1)Cc2ccccc2)C(=O)O
CACTVS 3.385	CC(C)(C)c1cc(n(Cc2ccccc2)n1)C(O)=O
ACDLabs 12.01	c2cccc(Cn1c(C(O)=O)cc(n1)C(C)(C)C)c2

Name:

1-benzyl-3-tert-butyl-1H-pyrazole-5-carboxylic acid

ChEMBL:

CHEMBL4748685

ZINC:

ZINC000000121898

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).