BioLiP

PDB

BioLiP

PDB CCD ID:

3N9

Number of entries in BioLiP:

Chemical formula:

C6 H5 F O4

InChI:

InChI=1S/C6H5FO4/c7-4-1-2-5(8)6(9,3-4)11-10/h1-3,9-10H/t6-/m0/s1

InChIKey:

PXCVJIFNQFIHTP-LURJTMIESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	C1=CC(=O)[C@@](C=C1F)(O)OO
CACTVS 3.385	OO[C@@]1(O)C=C(F)C=CC1=O
OpenEye OEToolkits 1.9.2	C1=CC(=O)C(C=C1F)(O)OO
ACDLabs 12.01	FC1=CC(O)(OO)C(=O)C=C1
CACTVS 3.385	OO[C]1(O)C=C(F)C=CC1=O

Name:

(6S)-4-fluoro-6-hydroperoxy-6-hydroxycyclohexa-2,4-dien-1-one

ZINC:

ZINC000221478592

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).