BioLiP

PDB

BioLiP

PDB CCD ID:

5F4

Number of entries in BioLiP:

Chemical formula:

C13 H10 Cl2 N2 O2

InChI:

InChI=1S/C13H10Cl2N2O2/c1-16-13(19)10-5-7(6-17-10)12(18)11-8(14)3-2-4-9(11)15/h2-6,17H,1H3,(H,16,19)

InChIKey:

IMCVPHRDALQWTJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1(cc(C(NC)=O)nc1)C(=O)c2c(cccc2Cl)Cl
OpenEye OEToolkits 1.9.2	CNC(=O)c1cc(c[nH]1)C(=O)c2c(cccc2Cl)Cl
CACTVS 3.385	CNC(=O)c1[nH]cc(c1)C(=O)c2c(Cl)cccc2Cl

Name:

4-(2,6-dichlorobenzoyl)-N-methyl-1H-pyrrole-2-carboxamide

ChEMBL:

CHEMBL1312860

ZINC:

ZINC000001391017

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).