BioLiP

PDB

BioLiP

PDB CCD ID:

7IY

Number of entries in BioLiP:

Chemical formula:

C9 H11 Cl N2 O2

InChI:

InChI=1S/C9H11ClN2O2/c1-14-5-9(13)12-6-2-3-7(10)8(11)4-6/h2-4H,5,11H2,1H3,(H,12,13)

InChIKey:

NBKYWFKVWBQTFN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COCC(=O)Nc1ccc(Cl)c(N)c1
OpenEye OEToolkits 2.0.7	COCC(=O)Nc1ccc(c(c1)N)Cl

Name:

~{N}-(3-azanyl-4-chloranyl-phenyl)-2-methoxy-ethanamide

ZINC:

ZINC000008732400

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).