BioLiP

PDB

BioLiP

PDB CCD ID:

Z3J

Number of entries in BioLiP:

Chemical formula:

C23 H24 N2 O5

InChI:

InChI=1S/C23H24N2O5/c1-24-22(28)20-19-16(10-25-9-8-23(11-25)12-29-13-23)17(27)6-7-18(19)30-21(20)14-2-4-15(26)5-3-14/h2-7,26-27H,8-13H2,1H3,(H,24,28)

InChIKey:

VXMQXQJRVCOGAY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNC(=O)c1c(oc2ccc(O)c(CN3CCC4(COC4)C3)c12)c5ccc(O)cc5
OpenEye OEToolkits 2.0.7	CNC(=O)c1c2c(ccc(c2CN3CCC4(C3)COC4)O)oc1c5ccc(cc5)O
ACDLabs 12.01	CNC(=O)c1c2c(oc1c1ccc(O)cc1)ccc(O)c2CN1CCC2(C1)COC2

Name:

5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-[(2-oxa-6-azaspiro[3.4]octan-6-yl)methyl]-1-benzofuran-3-carboxamide

ChEMBL:

CHEMBL5079632

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).