BioLiP

PDB

BioLiP

PDB CCD ID:

3BX

Number of entries in BioLiP:

Chemical formula:

C26 H30 N2 O5

InChI:

InChI=1S/C26H30N2O5/c29-25(27-30)26(11-15-31-16-12-26)20-33-24-9-7-22(8-10-24)2-1-21-3-5-23(6-4-21)19-28-13-17-32-18-14-28/h3-10,30H,11-20H2,(H,27,29)

InChIKey:

RGQLOHCHGMQBNF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1cc(ccc1CN2CCOCC2)C#Cc3ccc(cc3)OCC4(CCOCC4)C(=O)NO
CACTVS 3.385	ONC(=O)C1(CCOCC1)COc2ccc(cc2)C#Cc3ccc(CN4CCOCC4)cc3
ACDLabs 12.01	O=C(NO)C1(CCOCC1)COc4ccc(C#Cc2ccc(cc2)CN3CCOCC3)cc4

Name:

N-hydroxy-4-[(4-{[4-(morpholin-4-ylmethyl)phenyl]ethynyl}phenoxy)methyl]tetrahydro-2H-pyran-4-carboxamide

ChEMBL:

CHEMBL3356187

ZINC:

ZINC000219658503

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).