BioLiP

PDB

BioLiP

PDB CCD ID:

A1L54

Number of entries in BioLiP:

Chemical formula:

C16 H14 F3 N O2

InChI:

InChI=1S/C16H14F3NO2/c17-16(18,19)12-8-13(21)22-15-10-4-2-6-20-5-1-3-9(14(10)20)7-11(12)15/h7-8H,1-6H2

InChIKey:

VSSSHNJONFTXHS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c2c3c(c4c1C(=CC(=O)O4)C(F)(F)F)CCCN3CCC2
CACTVS 3.385	FC(F)(F)C1=CC(=O)Oc2c3CCCN4CCCc(cc12)c34

Name:

Coumarin 153;
6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2(7),5,8-tetraen-4-one

ChEMBL:

CHEMBL1431610

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).