BioLiP

PDB

BioLiP

PDB CCD ID:

21E

Number of entries in BioLiP:

Chemical formula:

C17 H19 N5 O

InChI:

InChI=1S/C17H19N5O/c1-17(2,3)22-15(18)13(16(19)23)14(21-22)12-9-8-10-6-4-5-7-11(10)20-12/h4-9H,18H2,1-3H3,(H2,19,23)

InChIKey:

YKVANMRHVMVLJX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(C)(C)n1c(c(c(n1)c2ccc3ccccc3n2)C(=O)N)N
CACTVS 3.385	CC(C)(C)n1nc(c2ccc3ccccc3n2)c(C(N)=O)c1N
ACDLabs 12.01	O=C(c3c(N)n(nc3c1nc2c(cc1)cccc2)C(C)(C)C)N

Name:

5-amino-1-tert-butyl-3-(quinolin-2-yl)-1H-pyrazole-4-carboxamide

ChEMBL:

CHEMBL3109007

ZINC:

ZINC000095920977

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).