BioLiP

PDB

BioLiP

PDB CCD ID:

7SU

Number of entries in BioLiP:

Chemical formula:

C25 H18 Cl3 F N2 O4

InChI:

InChI=1S/C25H18Cl3FN2O4/c1-12-11-31(17-6-4-5-13(19(12)17)7-8-18(32)33)24(34)21-22(30-35-23(21)25(2,3)29)20-15(27)9-14(26)10-16(20)28/h4-11H,1-3H3,(H,32,33)/b8-7+

InChIKey:

BOOMBLZEOHXPPX-BQYQJAHWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cn(c2c1c(ccc2)C=CC(=O)O)C(=O)c3c(noc3C(C)(C)F)c4c(cc(cc4Cl)Cl)Cl
CACTVS 3.385	Cc1cn(C(=O)c2c(onc2c3c(Cl)cc(Cl)cc3Cl)C(C)(C)F)c4cccc(C=CC(O)=O)c14
CACTVS 3.385	Cc1cn(C(=O)c2c(onc2c3c(Cl)cc(Cl)cc3Cl)C(C)(C)F)c4cccc(\C=C\C(O)=O)c14
OpenEye OEToolkits 2.0.7	Cc1cn(c2c1c(ccc2)/C=C/C(=O)O)C(=O)c3c(noc3C(C)(C)F)c4c(cc(cc4Cl)Cl)Cl

Name:

(E)-3-(1-(5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)isoxazole-4-carbonyl)-3-methyl-1H-indol-4-yl)acrylic acid ;
(2E)-3-(1-{[5-(2-Fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazol-4-yl]carbonyl}-3-methyl-1H-indol-4-yl)prop-2-enoic acid

ChEMBL:

CHEMBL4651002

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).