BioLiP

PDB

BioLiP

PDB CCD ID:

9RK

Number of entries in BioLiP:

Chemical formula:

C14 H13 N O4

InChI:

InChI=1S/C14H13NO4/c16-14(13-6-3-7-17-13)15-8-10-9-18-11-4-1-2-5-12(11)19-10/h1-7,10H,8-9H2,(H,15,16)/t10-/m1/s1

InChIKey:

IRQMQVKHNLGEFH-SNVBAGLBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)OCC(O2)CNC(=O)c3ccco3
CACTVS 3.385	O=C(NC[CH]1COc2ccccc2O1)c3occc3
CACTVS 3.385	O=C(NC[C@@H]1COc2ccccc2O1)c3occc3
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)OC[C@H](O2)CNC(=O)c3ccco3

Name:

~{N}-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]furan-2-carboxamide

ZINC:

ZINC000000068492

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).