BioLiP

PDB

BioLiP

PDB CCD ID:

TFG

Number of entries in BioLiP:

Chemical formula:

C19 H16 F3 N3 O3 S

InChI:

InChI=1S/C19H16F3N3O3S/c20-19(21,22)18(27,28)15-7-6-14(29-15)17(26)24-8-9-25-13(10-23-16(25)11-24)12-4-2-1-3-5-12/h1-7,10,27-28H,8-9,11H2

InChIKey:

OFBFUNBBOQCNFX-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(c1sc(cc1)C(O)(O)C(F)(F)F)N4Cc3ncc(c2ccccc2)n3CC4
CACTVS 3.341	OC(O)(c1sc(cc1)C(=O)N2CCn3c(C2)ncc3c4ccccc4)C(F)(F)F
OpenEye OEToolkits 1.5.0	c1ccc(cc1)c2cnc3n2CCN(C3)C(=O)c4ccc(s4)C(C(F)(F)F)(O)O

Name:

2,2,2-TRIFLUORO-1-{5-[(3-PHENYL-5,6-DIHYDROIMIDAZO[1,2-A]PYRAZIN-7(8H)-YL)CARBONYL]THIOPHEN-2-YL}ETHANE-1,1-DIOL

DrugBank:

DB08613

ZINC:

ZINC000016052634

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).