BioLiP

PDB

BioLiP

PDB CCD ID:

6XB

Number of entries in BioLiP:

Chemical formula:

C14 H16 N4 O

InChI:

InChI=1S/C14H16N4O/c1-10(19)18-8-7-13-12(9-18)14(17-16-13)15-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H2,15,16,17)

InChIKey:

ZXIJCVCJLDGJRX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	CC(=O)N1CCc2c(c(n[nH]2)Nc3ccccc3)C1
CACTVS 3.385	CC(=O)N1CCc2[nH]nc(Nc3ccccc3)c2C1

Name:

1-(3-phenylazanyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone

ChEMBL:

CHEMBL3959584

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).