BioLiP

PDB

BioLiP

PDB CCD ID:

J24

Number of entries in BioLiP:

Chemical formula:

C22 H23 N O5

InChI:

InChI=1S/C22H23NO5/c1-2-27-22(25)20-19-16(14-23-10-12-26-13-11-23)17(24)8-9-18(19)28-21(20)15-6-4-3-5-7-15/h3-9,24H,2,10-14H2,1H3

InChIKey:

OGXGATRCXHSTEV-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(OCC)c2c3c(c(O)ccc3oc2c1ccccc1)CN4CCOCC4
CACTVS 3.385	CCOC(=O)c1c(oc2ccc(O)c(CN3CCOCC3)c12)c4ccccc4
OpenEye OEToolkits 1.7.6	CCOC(=O)c1c2c(ccc(c2CN3CCOCC3)O)oc1c4ccccc4

Name:

ethyl 5-hydroxy-4-(morpholin-4-ylmethyl)-2-phenyl-1-benzofuran-3-carboxylate

ChEMBL:

CHEMBL1377095

ZINC:

ZINC000019593719

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).