BioLiP

PDB

BioLiP

PDB CCD ID:

416

Number of entries in BioLiP:

Chemical formula:

C15 H14 Cl F3 O3

InChI:

InChI=1S/C15H14ClF3O3/c1-14(2,3)9-6-11-7(5-10(9)16)4-8(13(20)21)12(22-11)15(17,18)19/h4-6,12H,1-3H3,(H,20,21)/t12-/m0/s1

InChIKey:

QGCKNIAMHUUUDI-LBPRGKRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CC(C)(C)c1cc2c(cc1Cl)C=C(C(O2)C(F)(F)F)C(=O)O
CACTVS 3.370	CC(C)(C)c1cc2O[C@@H](C(=Cc2cc1Cl)C(O)=O)C(F)(F)F
CACTVS 3.370	CC(C)(C)c1cc2O[CH](C(=Cc2cc1Cl)C(O)=O)C(F)(F)F
OpenEye OEToolkits 1.7.0	CC(C)(C)c1cc2c(cc1Cl)C=C([C@H](O2)C(F)(F)F)C(=O)O
ACDLabs 12.01	O=C(O)C1=Cc2c(OC1C(F)(F)F)cc(c(Cl)c2)C(C)(C)C

Name:

(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

ChEMBL:

CHEMBL1230209

ZINC:

ZINC000033993918

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).