BioLiP

PDB

BioLiP

PDB CCD ID:

5UZ

Number of entries in BioLiP:

Chemical formula:

C28 H30 F N3 O3

InChI:

InChI=1S/C28H30FN3O3/c1-2-7-20-9-3-4-15-31(20)27(33)23-12-6-11-22(25(23)29)19-8-5-10-21(16-19)32-26(18-13-14-18)24(17-30-32)28(34)35/h5-6,8,10-12,16-18,20H,2-4,7,9,13-15H2,1H3,(H,34,35)/t20-/m1/s1

InChIKey:

ILYPAKWDDIPWBD-HXUWFJFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC[C@@H]1CCCCN1C(=O)c2cccc(c2F)c3cccc(c3)n4c(c(cn4)C(=O)O)C5CC5
CACTVS 3.385	CCC[CH]1CCCCN1C(=O)c2cccc(c2F)c3cccc(c3)n4ncc(C(O)=O)c4C5CC5
CACTVS 3.385	CCC[C@@H]1CCCCN1C(=O)c2cccc(c2F)c3cccc(c3)n4ncc(C(O)=O)c4C5CC5
OpenEye OEToolkits 2.0.7	CCCC1CCCCN1C(=O)c2cccc(c2F)c3cccc(c3)n4c(c(cn4)C(=O)O)C5CC5

Name:

5-cyclopropyl-1-[3-[2-fluoranyl-3-[(2~{R})-2-propylpiperidin-1-yl]carbonyl-phenyl]phenyl]pyrazole-4-carboxylic acid

ChEMBL:

CHEMBL5177628

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).