BioLiP

PDB

BioLiP

PDB CCD ID:

5V8

Number of entries in BioLiP:

Chemical formula:

C22 H24 N2 O4

InChI:

InChI=1S/C22H24N2O4/c1-23-22(27)20-19-16(13-24-11-3-2-4-12-24)17(26)9-10-18(19)28-21(20)14-5-7-15(25)8-6-14/h5-10,25-26H,2-4,11-13H2,1H3,(H,23,27)

InChIKey:

PQGCMFVNJWTUFH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	CNC(=O)c1c2c(ccc(c2CN3CCCCC3)O)oc1c4ccc(cc4)O
CACTVS 3.385	CNC(=O)c1c(oc2ccc(O)c(CN3CCCCC3)c12)c4ccc(O)cc4

Name:

2-(4-hydroxyphenyl)-~{N}-methyl-5-oxidanyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide

ChEMBL:

CHEMBL4443524

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).