BioLiP

PDB

BioLiP

PDB CCD ID:

PQA

Number of entries in BioLiP:

Chemical formula:

C21 H21 F N4 O2

InChI:

InChI=1S/C21H21FN4O2/c22-15-4-6-16(7-5-15)26-21(23)19(13-25-26)20(27)14-2-1-3-18(12-14)28-17-8-10-24-11-9-17/h1-7,12-13,17,24H,8-11,23H2

InChIKey:

QKZZJXRGCHXIAI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Nc1n(ncc1C(=O)c2cccc(OC3CCNCC3)c2)c4ccc(F)cc4
ACDLabs 10.04	Fc1ccc(cc1)n2ncc(c2N)C(=O)c4cc(OC3CCNCC3)ccc4
OpenEye OEToolkits 1.5.0	c1cc(cc(c1)OC2CCNCC2)C(=O)c3cnn(c3N)c4ccc(cc4)F

Name:

[5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL][3-(PIPERIDIN-4-YLOXY)PHENYL]METHANONE

DrugBank:

DB08423

ZINC:

ZINC000053683154

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).