BioLiP

PDB

BioLiP

PDB CCD ID:

VOF

Number of entries in BioLiP:

Chemical formula:

C10 H8 F2 N3 O

InChI:

InChI=1S/C10H8F2N3O/c11-10(15-7-14(12)6-13-15)9(16)8-4-2-1-3-5-8/h1-7,10H/t10-/m0/s1

InChIKey:

RVNIFDQWHFAHJY-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.385	F[CH](n1c[n](F)cn1)C(=O)c2ccccc2
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C(=O)[C@H](N2C=[N](C=N2)F)F
CACTVS 3.385	F[C@@H](n1c[n](F)cn1)C(=O)c2ccccc2
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C(=O)C(N2C=[N](C=N2)F)F

Name:

(2~{R})-2-fluoranyl-2-(4-fluoranyl-1,2,4$l^{4}-triazacyclopenta-2,4-dien-1-yl)-1-phenyl-ethanone

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).