BioLiP

PDB

BioLiP

PDB CCD ID:

52B

Number of entries in BioLiP:

Chemical formula:

C11 H5 Cl2 F3 O3

InChI:

InChI=1S/C11H5Cl2F3O3/c12-5-1-4-2-6(10(17)18)9(11(14,15)16)19-8(4)7(13)3-5/h1-3,9H,(H,17,18)/t9-/m0/s1

InChIKey:

ZFKBWSREWJOSSJ-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1c(cc(c2c1C=C(C(O2)C(F)(F)F)C(=O)O)Cl)Cl
CACTVS 3.352	OC(=O)C1=Cc2cc(Cl)cc(Cl)c2O[CH]1C(F)(F)F
OpenEye OEToolkits 1.7.0	c1c(cc(c2c1C=C([C@H](O2)C(F)(F)F)C(=O)O)Cl)Cl
CACTVS 3.352	OC(=O)C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F

Name:

(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

ChEMBL:

CHEMBL1230348

ZINC:

ZINC000003975277

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).