BioLiP

PDB

BioLiP

PDB CCD ID:

A1LZN

Number of entries in BioLiP:

Chemical formula:

C23 H20 F5 N3 O2

InChI:

InChI=1S/C23H20F5N3O2/c24-17-7-15(8-18(25)10-17)9-19-11-21-22(33)30(20(13-32)5-6-31(21)29-19)12-14-1-3-16(4-2-14)23(26,27)28/h1-4,7-8,10-11,20,32H,5-6,9,12-13H2

InChIKey:

SZLZNFDCRGBJIA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1CN2C(CCn3c(cc(n3)Cc4cc(cc(c4)F)F)C2=O)CO)C(F)(F)F
CACTVS 3.385	OC[CH]1CCn2nc(Cc3cc(F)cc(F)c3)cc2C(=O)N1Cc4ccc(cc4)C(F)(F)F
CACTVS 3.385	OC[C@H]1CCn2nc(Cc3cc(F)cc(F)c3)cc2C(=O)N1Cc4ccc(cc4)C(F)(F)F
OpenEye OEToolkits 2.0.7	c1cc(ccc1CN2[C@H](CCn3c(cc(n3)Cc4cc(cc(c4)F)F)C2=O)CO)C(F)(F)F

Name:

(6~{R})-2-[[3,5-bis(fluoranyl)phenyl]methyl]-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6~{H}-pyrazolo[1,5-a][1,4]diazepin-4-one

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).