BioLiP

PDB

BioLiP

PDB CCD ID:

JS1

Number of entries in BioLiP:

Chemical formula:

C20 H21 N O4

InChI:

InChI=1S/C20H21NO4/c1-4-24-20(23)18-17-14(12-21(2)3)15(22)10-11-16(17)25-19(18)13-8-6-5-7-9-13/h5-11,22H,4,12H2,1-3H3

InChIKey:

JXUHSUSCLWIKEW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCOC(=O)c1c(oc2ccc(O)c(CN(C)C)c12)c3ccccc3
OpenEye OEToolkits 1.7.6	CCOC(=O)c1c2c(ccc(c2CN(C)C)O)oc1c3ccccc3
ACDLabs 12.01	O=C(OCC)c1c3c(c(O)ccc3oc1c2ccccc2)CN(C)C

Name:

ethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate

ChEMBL:

CHEMBL1327799

ZINC:

ZINC000000048956

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).