BioLiP

PDB

BioLiP

PDB CCD ID:

F8A

Number of entries in BioLiP:

Chemical formula:

C21 H18 F3 N O2

InChI:

InChI=1S/C21H18F3NO2/c22-21(23,24)17-10-3-1-6-13(17)12-25-18-11-4-2-7-14(18)15-8-5-9-16(19(15)25)20(26)27/h1,3,5-6,8-10H,2,4,7,11-12H2,(H,26,27)

InChIKey:

XAYKLHUEULGGGJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(c(c1)Cn2c3c(c4c2c(ccc4)C(=O)O)CCCC3)C(F)(F)F
ACDLabs 10.04	FC(F)(F)c1ccccc1Cn3c2c(C(=O)O)cccc2c4c3CCCC4
CACTVS 3.341	OC(=O)c1cccc2c3CCCCc3n(Cc4ccccc4C(F)(F)F)c12

Name:

9-[2-(trifluoromethyl)benzyl]-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid

ChEMBL:

CHEMBL474942

ZINC:

ZINC000034096411

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).