BioLiP

PDB

BioLiP

PDB CCD ID:

T9B

Number of entries in BioLiP:

Chemical formula:

C13 H17 N O3

InChI:

InChI=1S/C13H17NO3/c1-16-11-6-4-10(5-7-11)9-14-13(15)12-3-2-8-17-12/h4-7,12H,2-3,8-9H2,1H3,(H,14,15)/t12-/m0/s1

InChIKey:

VUHXHMGNBINEHD-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(CNC(=O)[CH]2CCCO2)cc1
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)CNC(=O)C2CCCO2
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)CNC(=O)[C@@H]2CCCO2
CACTVS 3.385	COc1ccc(CNC(=O)[C@@H]2CCCO2)cc1

Name:

(2S)-N-(4-Methoxybenzyl)tetrahydrofuran-2-carboxamide;
(2~{S})-~{N}-[(4-methoxyphenyl)methyl]oxolane-2-carboxamide

ZINC:

ZINC000000476532

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).