BioLiP

PDB

BioLiP

PDB CCD ID:

I2N

Number of entries in BioLiP:

Chemical formula:

C27 H20 Cl F N4 O

InChI:

InChI=1S/C27H20ClFN4O/c28-22-9-18(10-23(29)12-22)16-33(24-7-5-19(6-8-24)26-15-31-17-32-26)27(34)11-21-14-30-13-20-3-1-2-4-25(20)21/h1-10,12-15,17H,11,16H2,(H,31,32)

InChIKey:

HMZYKUVJCFLOFI-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Fc1cc(cc(Cl)c1)CN(c1ccc(cc1)c1c[NH]cn1)C(=O)Cc1cncc2ccccc21
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2CC(=O)N(Cc3cc(cc(c3)Cl)F)c4ccc(cc4)c5c[nH]cn5
CACTVS 3.385	Fc1cc(Cl)cc(CN(C(=O)Cc2cncc3ccccc23)c4ccc(cc4)c5c[nH]cn5)c1

Name:

N-[(3-chloro-5-fluorophenyl)methyl]-N-[4-(1H-imidazol-4-yl)phenyl]-2-(isoquinolin-4-yl)acetamide

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).