BioLiP

PDB

BioLiP

PDB CCD ID:

1FQ

Number of entries in BioLiP:

Chemical formula:

C17 H12 F N O5

InChI:

InChI=1S/C17H12FNO5/c18-12-3-1-10(2-4-12)16(22)11-7-13(19-9-11)5-6-14(20)8-15(21)17(23)24/h1-9,19,21H,(H,23,24)/b6-5+,15-8-

InChIKey:

XOINLIFLBUUBGT-RSIRFQHMSA-N

SMILES:

Software	SMILES
CACTVS 3.370	OC(=O)C(/O)=C/C(=O)\C=C\c1[nH]cc(c1)C(=O)c2ccc(F)cc2
CACTVS 3.370	OC(=O)C(O)=CC(=O)C=Cc1[nH]cc(c1)C(=O)c2ccc(F)cc2
ACDLabs 12.01	O=C(c1cc(/C=C/C(=O)\C=C(/O)C(=O)O)nc1)c2ccc(F)cc2
OpenEye OEToolkits 1.7.6	c1cc(ccc1C(=O)c2cc([nH]c2)/C=C/C(=O)/C=C(/C(=O)O)\O)F
OpenEye OEToolkits 1.7.6	c1cc(ccc1C(=O)c2cc([nH]c2)C=CC(=O)C=C(C(=O)O)O)F

Name:

(2Z,5E)-6-[4-(4-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid

ZINC:

ZINC000103521905

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).