BioLiP

PDB

BioLiP

PDB CCD ID:

IA9

Number of entries in BioLiP:

Chemical formula:

C19 H20 Cl F N4 O3

InChI:

InChI=1S/C19H20ClFN4O3/c1-12-15(21)5-4-14(18(12)20)19(26)22-16-11-13(25(27)28)3-6-17(16)24-9-7-23(2)8-10-24/h3-6,11H,7-10H2,1-2H3,(H,22,26)

InChIKey:

QHWMIGPLLWYRIR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CN1CCN(CC1)c2ccc(cc2NC(=O)c3ccc(F)c(C)c3Cl)[N](=O)=O
ACDLabs 12.01	Fc1ccc(c(Cl)c1C)C(=O)Nc3c(N2CCN(C)CC2)ccc(N(=O)=O)c3
OpenEye OEToolkits 1.7.6	Cc1c(ccc(c1Cl)C(=O)Nc2cc(ccc2N3CCN(CC3)C)N(=O)=O)F

Name:

2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide

ChEMBL:

CHEMBL2337032

ZINC:

ZINC000095589389

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).