BioLiP

PDB

BioLiP

PDB CCD ID:

A1D54

Number of entries in BioLiP:

Chemical formula:

C20 H18 F6 N4 O

InChI:

InChI=1S/C20H18F6N4O/c21-19(22,23)17(6-7-17)10-14-12-27-16(29-14)11-18(31,20(24,25)26)13-2-4-15(5-3-13)30-9-1-8-28-30/h1-5,8-9,12,31H,6-7,10-11H2,(H,27,29)/t18-/m0/s1

InChIKey:

UJINBEQCDMOAHM-SFHVURJKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cnn(c1)c2ccc(cc2)[C@@](Cc3[nH]c(cn3)CC4(CC4)C(F)(F)F)(C(F)(F)F)O
CACTVS 3.385	O[C](Cc1[nH]c(CC2(CC2)C(F)(F)F)cn1)(c3ccc(cc3)n4cccn4)C(F)(F)F
CACTVS 3.385	O[C@@](Cc1[nH]c(CC2(CC2)C(F)(F)F)cn1)(c3ccc(cc3)n4cccn4)C(F)(F)F
OpenEye OEToolkits 2.0.7	c1cnn(c1)c2ccc(cc2)C(Cc3[nH]c(cn3)CC4(CC4)C(F)(F)F)(C(F)(F)F)O

Name:

(2~{S})-1,1,1-tris(fluoranyl)-2-(4-pyrazol-1-ylphenyl)-3-[5-[[1-(trifluoromethyl)cyclopropyl]methyl]-1~{H}-imidazol-2-yl]propan-2-ol;
MK-5046

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).