BioLiP

PDB

BioLiP

PDB CCD ID:

7FX

Number of entries in BioLiP:

Chemical formula:

C14 H12 F3 N3 O3

InChI:

InChI=1S/C14H12F3N3O3/c15-14(16,17)11-4-6-19(12-3-5-18-20(11)12)13(23)9-2-1-8(21)7-10(9)22/h1-3,5,7,11,21-22H,4,6H2/t11-/m0/s1

InChIKey:

LQNBNBOAGAFNTE-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(c(cc1O)O)C(=O)N2CCC(n3c2ccn3)C(F)(F)F
OpenEye OEToolkits 2.0.6	c1cc(c(cc1O)O)C(=O)N2CC[C@H](n3c2ccn3)C(F)(F)F
CACTVS 3.385	Oc1ccc(c(O)c1)C(=O)N2CC[C@H](n3nccc23)C(F)(F)F
CACTVS 3.385	Oc1ccc(c(O)c1)C(=O)N2CC[CH](n3nccc23)C(F)(F)F

Name:

[2,4-bis(oxidanyl)phenyl]-[(7~{S})-7-(trifluoromethyl)-6,7-dihydro-5~{H}-pyrazolo[1,5-a]pyrimidin-4-yl]methanone

ZINC:

ZINC000584905399

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).