BioLiP

PDB

BioLiP

PDB CCD ID:

1UP

Number of entries in BioLiP:

Chemical formula:

C14 H15 N3 O3

InChI:

InChI=1S/C14H15N3O3/c1-19-11-5-4-8-2-3-9(14(16)17)6-10(8)13(11)20-7-12(15)18/h2-6H,7H2,1H3,(H2,15,18)(H3,16,17)

InChIKey:

ILLPJIZSGRJOPC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	[H]/N=C(/c1ccc2ccc(c(c2c1)OCC(=O)N)OC)\N
ACDLabs 12.01	O=C(N)COc1c2c(ccc1OC)ccc(c2)C(=[N@H])N
OpenEye OEToolkits 1.7.6	COc1ccc2ccc(cc2c1OCC(=O)N)C(=N)N
CACTVS 3.370	COc1ccc2ccc(cc2c1OCC(N)=O)C(N)=N

Name:

2-[(7-carbamimidoyl-2-methoxynaphthalen-1-yl)oxy]acetamide

ChEMBL:

CHEMBL540173

ZINC:

ZINC000042989240

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).