BioLiP

PDB

BioLiP

PDB CCD ID:

1M9

Number of entries in BioLiP:

Chemical formula:

C25 H28 F3 N O4

InChI:

InChI=1S/C25H28F3NO4/c1-15(2)29(23(30)17-10-8-16(3)9-11-17)21-13-12-18(14-19(21)24(31)32)33-22-7-5-4-6-20(22)25(26,27)28/h4-7,12-17H,8-11H2,1-3H3,(H,31,32)/t16-,17-

InChIKey:

ZPYBKNRAVNWEQX-QAQDUYKDSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(N(c2ccc(Oc1ccccc1C(F)(F)F)cc2C(=O)O)C(C)C)C3CCC(C)CC3
CACTVS 3.370	CC(C)N(C(=O)[CH]1CC[CH](C)CC1)c2ccc(Oc3ccccc3C(F)(F)F)cc2C(O)=O
CACTVS 3.370	CC(C)N(C(=O)[C@H]1CC[C@H](C)CC1)c2ccc(Oc3ccccc3C(F)(F)F)cc2C(O)=O
OpenEye OEToolkits 1.7.6	CC1CCC(CC1)C(=O)N(c2ccc(cc2C(=O)O)Oc3ccccc3C(F)(F)F)C(C)C

Name:

2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}-5-[2-(trifluoromethyl)phenoxy]benzoic acid

ChEMBL:

CHEMBL2403219

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).