BioLiP

PDB

BioLiP

PDB CCD ID:

9X0

Number of entries in BioLiP:

Chemical formula:

C17 H19 N O3

InChI:

InChI=1S/C17H19NO3/c19-14-10-16(21-15-9-5-4-8-13(14)15)17(20)18-11-12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7,11H2,(H,18,20)

InChIKey:

ZNVNVRHEGZKDAE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C(NCC1CCCCC1)C2=CC(=O)c3ccccc3O2
ACDLabs 12.01	c13c(cccc1)C(=O)C=C(C(NCC2CCCCC2)=O)O3
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)C(=O)C=C(O2)C(=O)NCC3CCCCC3

Name:

N-(cyclohexylmethyl)-4-oxo-4H-1-benzopyran-2-carboxamide

ChEMBL:

CHEMBL549020

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).