BioLiP

PDB

BioLiP

PDB CCD ID:

2UR

Number of entries in BioLiP:

Chemical formula:

C10 H10 F N O2

InChI:

InChI=1S/C10H10FNO2/c1-5-2-6-3-7(11)4-8(10(12)13)9(6)14-5/h3-5H,2H2,1H3,(H2,12,13)/t5-/m1/s1

InChIKey:

ZPHKBVTUIABAIO-RXMQYKEDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH]1Cc2cc(F)cc(C(N)=O)c2O1
OpenEye OEToolkits 1.7.6	C[C@@H]1Cc2cc(cc(c2O1)C(=O)N)F
CACTVS 3.385	C[C@@H]1Cc2cc(F)cc(C(N)=O)c2O1
OpenEye OEToolkits 1.7.6	CC1Cc2cc(cc(c2O1)C(=O)N)F
ACDLabs 12.01	Fc2cc1c(OC(C1)C)c(c2)C(=O)N

Name:

(2R)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-carboxamide

ChEMBL:

CHEMBL3290460

ZINC:

ZINC000098208297

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).