BioLiP

PDB

BioLiP

PDB CCD ID:

8MA

Number of entries in BioLiP:

Chemical formula:

C26 H26 F N3 O3

InChI:

InChI=1S/C26H26FN3O3/c27-19-10-12-20(13-11-19)28-24-16-18(26(32)33)9-14-22(24)30-25(31)23-8-4-7-21(29-23)15-17-5-2-1-3-6-17/h4,7-14,16-17,28H,1-3,5-6,15H2,(H,30,31)(H,32,33)

InChIKey:

SFADKDAZWJBQLI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(Nc4ccc(F)cc4)c1
ACDLabs 12.01	C1CC(CCC1)Cc2cccc(n2)C(Nc3c(cc(C(O)=O)cc3)Nc4ccc(cc4)F)=O
OpenEye OEToolkits 2.0.6	c1cc(nc(c1)C(=O)Nc2ccc(cc2Nc3ccc(cc3)F)C(=O)O)CC4CCCCC4

Name:

4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-[(4-fluorophenyl)amino]benzoic acid

ZINC:

ZINC000621476139

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).