BioLiP

PDB

BioLiP

PDB CCD ID:

T14

Number of entries in BioLiP:

Chemical formula:

C23 H19 F6 N3 O

InChI:

InChI=1S/C23H19F6N3O/c24-22(25,26)15-7-3-2-6-14(15)13-10-16(23(27,28)29)19-17(11-13)30-20(31-19)18-12-21(33-32-18)8-4-1-5-9-21/h2-3,6-7,10-11H,1,4-5,8-9,12H2,(H,30,31)

InChIKey:

VSMFCZZEKTVDHM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	FC(F)(F)c1cc(cc2nc([nH]c12)C3=NOC4(CCCCC4)C3)c5ccccc5C(F)(F)F
ACDLabs 12.01	C(F)(F)(c1ccccc1c5cc(C(F)(F)F)c4nc(C=2CC3(ON=2)CCCCC3)nc4c5)F
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)c2cc(c3c(c2)nc([nH]3)C4=NOC5(C4)CCCCC5)C(F)(F)F)C(F)(F)F

Name:

3-{7-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl}-1-oxa-2-azaspiro[4.5]dec-2-ene

ChEMBL:

CHEMBL1650511

ZINC:

ZINC000066100415

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).