BioLiP

PDB

BioLiP

PDB CCD ID:

A1IXH

Number of entries in BioLiP:

Chemical formula:

C29 H28 F3 N O5

InChI:

InChI=1S/C29H28F3NO5/c1-18-20(4-3-5-23(18)21-9-11-25-26(15-21)38-13-12-37-25)7-8-22-14-19(6-10-24(22)29(30,31)32)16-33-28(2,17-34)27(35)36/h3-11,14-15,33-34H,12-13,16-17H2,1-2H3,(H,35,36)/b8-7+/t28-/m1/s1

InChIKey:

PTGUEPRQUFAZLN-UWSNOUECSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(cccc1c2ccc3c(c2)OCCO3)/C=C/c4cc(ccc4C(F)(F)F)CN[C@](C)(CO)C(=O)O
OpenEye OEToolkits 2.0.7	Cc1c(cccc1c2ccc3c(c2)OCCO3)C=Cc4cc(ccc4C(F)(F)F)CNC(C)(CO)C(=O)O
CACTVS 3.385	Cc1c(cccc1c2ccc3OCCOc3c2)C=Cc4cc(CN[C](C)(CO)C(O)=O)ccc4C(F)(F)F
CACTVS 3.385	Cc1c(cccc1c2ccc3OCCOc3c2)/C=C/c4cc(CN[C@](C)(CO)C(O)=O)ccc4C(F)(F)F

Name:

(2~{R})-2-[[3-[(~{E})-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-methyl-3-oxidanyl-propanoic acid

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).