BioLiP

PDB

BioLiP

PDB CCD ID:

VXJ

Number of entries in BioLiP:

Chemical formula:

C19 H16 Cl F N4 O

InChI:

InChI=1S/C19H16ClFN4O/c20-15-10-13(6-7-16(15)21)22-19(26)25-9-8-17-14(11-25)18(24-23-17)12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,22,26)(H,23,24)

InChIKey:

KJJIMZOASWDMDJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)c2c3c(n[nH]2)CCN(C3)C(=O)Nc4ccc(c(c4)Cl)F
CACTVS 3.385	Fc1ccc(NC(=O)N2CCc3n[nH]c(c3C2)c4ccccc4)cc1Cl
ACDLabs 12.01	c1c(c(cc(c1)NC(=O)N2Cc3c(CC2)nnc3c4ccccc4)Cl)F

Name:

N-(3-chloro-4-fluorophenyl)-3-phenyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide

ChEMBL:

CHEMBL4746301

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).