BioLiP

PDB

BioLiP

PDB CCD ID:

A4K

Number of entries in BioLiP:

Chemical formula:

C15 H15 F3 O4

InChI:

InChI=1S/C15H15F3O4/c1-9-6-11(19)8-13(2,3)14(9,22)5-4-10(7-12(20)21)15(16,17)18/h6-7,22H,8H2,1-3H3,(H,20,21)/b10-7+/t14-/m1/s1

InChIKey:

CQNKVZZCXKPIPC-DNGMOHDESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC1=CC(=O)CC(C1(C#CC(=CC(=O)O)C(F)(F)F)O)(C)C
OpenEye OEToolkits 2.0.6	CC1=CC(=O)CC([C@]1(C#C/C(=C\C(=O)O)/C(F)(F)F)O)(C)C
CACTVS 3.385	CC1=CC(=O)CC(C)(C)[C@@]1(O)C#C\C(=C/C(O)=O)C(F)(F)F
CACTVS 3.385	CC1=CC(=O)CC(C)(C)[C]1(O)C#CC(=CC(O)=O)C(F)(F)F

Name:

(~{E})-3-(trifluoromethyl)-5-[(1~{S})-2,6,6-trimethyl-1-oxidanyl-4-oxidanylidene-cyclohex-2-en-1-yl]pent-2-en-4-ynoic 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).