BioLiP

PDB

BioLiP

PDB CCD ID:

I66

Number of entries in BioLiP:

Chemical formula:

C22 H23 N O4

InChI:

InChI=1S/C22H23NO4/c1-2-26-22(25)20-19-16(14-23-12-6-7-13-23)17(24)10-11-18(19)27-21(20)15-8-4-3-5-9-15/h3-5,8-11,24H,2,6-7,12-14H2,1H3

InChIKey:

VIMMVCAKDVTEMS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CCOC(=O)c1c2c(ccc(c2CN3CCCC3)O)oc1c4ccccc4
CACTVS 3.385	CCOC(=O)c1c(oc2ccc(O)c(CN3CCCC3)c12)c4ccccc4
ACDLabs 12.01	O=C(OCC)c1c3c(c(O)ccc3oc1c2ccccc2)CN4CCCC4

Name:

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

ChEMBL:

CHEMBL1586798

ZINC:

ZINC000002667116

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).