BioLiP

PDB

BioLiP

PDB CCD ID:

N09

Number of entries in BioLiP:

Chemical formula:

C19 H14 Cl N3 O4

InChI:

InChI=1S/C19H14ClN3O4/c1-26-16-8-11(6-7-14(16)20)22-17(24)10-23-18-12-4-2-3-5-15(12)27-19(25)13(18)9-21-23/h2-9H,10H2,1H3,(H,22,24)

InChIKey:

DJHSRZJOSYWGCG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(NC(=O)Cn2ncc3C(=O)Oc4ccccc4c23)ccc1Cl
OpenEye OEToolkits 1.7.6	COc1cc(ccc1Cl)NC(=O)Cn2c-3c(cn2)C(=O)Oc4c3cccc4
ACDLabs 12.01	Clc1ccc(cc1OC)NC(=O)Cn4ncc2c4c3c(OC2=O)cccc3

Name:

N-(4-chloro-3-methoxyphenyl)-2-(4-oxochromeno[4,3-c]pyrazol-1(4H)-yl)acetamide

ChEMBL:

CHEMBL3360632

ZINC:

ZINC000098209199

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).