BioLiP

PDB

BioLiP

PDB CCD ID:

8N4

Number of entries in BioLiP:

Chemical formula:

C27 H26 F3 N3 O4

InChI:

InChI=1S/C27H26F3N3O4/c28-27(29,30)37-21-10-4-8-20(16-21)32-24-15-18(26(35)36)12-13-22(24)33-25(34)23-11-5-9-19(31-23)14-17-6-2-1-3-7-17/h4-5,8-13,15-17,32H,1-3,6-7,14H2,(H,33,34)(H,35,36)

InChIKey:

OQQHKPTYNRWLGC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(cc(c1)OC(F)(F)F)Nc2cc(ccc2NC(=O)c3cccc(n3)CC4CCCCC4)C(=O)O
ACDLabs 12.01	C1CC(CCC1)Cc2cccc(n2)C(Nc3c(cc(C(O)=O)cc3)Nc4cccc(c4)OC(F)(F)F)=O
CACTVS 3.385	OC(=O)c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(Nc4cccc(OC(F)(F)F)c4)c1

Name:

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

ZINC:

ZINC000621476123

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).