BioLiP

PDB

BioLiP

PDB CCD ID:

BXV

Number of entries in BioLiP:

Chemical formula:

C21 H21 F3 N2 O5

InChI:

InChI=1S/C21H21F3N2O5/c22-21(23,24)31-18-11-5-15(6-12-18)26-20(29)25-14-3-9-17(10-4-14)30-16-7-1-13(2-8-16)19(27)28/h1-2,5-8,11-12,14,17H,3-4,9-10H2,(H,27,28)(H2,25,26,29)/t14-,17-

InChIKey:

XDVFKCZZXOGEMN-CZIWCDLHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(ccc1C(=O)O)OC2CCC(CC2)NC(=O)Nc3ccc(cc3)OC(F)(F)F
ACDLabs 12.01	FC(F)(F)Oc1ccc(cc1)NC(NC2CCC(CC2)Oc3ccc(cc3)C(O)=O)=O
CACTVS 3.385	OC(=O)c1ccc(O[CH]2CC[CH](CC2)NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc1
CACTVS 3.385	OC(=O)c1ccc(O[C@@H]2CC[C@H](CC2)NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc1

Name:

4-{[trans-4-({[4-(trifluoromethoxy)phenyl]carbamoyl}amino)cyclohexyl]oxy}benzoic acid

ChEMBL:

CHEMBL2397148

ZINC:

ZINC000102712860

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).