BioLiP

PDB

BioLiP

PDB CCD ID:

82K

Number of entries in BioLiP:

Chemical formula:

C26 H32 F3 N O4

InChI:

InChI=1S/C26H32F3NO4/c1-3-5-6-7-14-34-23-13-8-18(15-19(4-2)25(32)33)16-21(23)17-30-24(31)20-9-11-22(12-10-20)26(27,28)29/h8-13,16,19H,3-7,14-15,17H2,1-2H3,(H,30,31)(H,32,33)/t19-/m0/s1

InChIKey:

HXLPZGNZHMZDIY-IBGZPJMESA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCCCOc1ccc(C[CH](CC)C(O)=O)cc1CNC(=O)c2ccc(cc2)C(F)(F)F
CACTVS 3.385	CCCCCCOc1ccc(C[C@H](CC)C(O)=O)cc1CNC(=O)c2ccc(cc2)C(F)(F)F
OpenEye OEToolkits 2.0.7	CCCCCCOc1ccc(cc1CNC(=O)c2ccc(cc2)C(F)(F)F)CC(CC)C(=O)O
OpenEye OEToolkits 2.0.7	CCCCCCOc1ccc(cc1CNC(=O)c2ccc(cc2)C(F)(F)F)C[C@H](CC)C(=O)O

Name:

(2S)-2-[[4-hexoxy-3-[[[4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]methyl]butanoic acid

ZINC:

ZINC000028652264

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).