BioLiP

PDB

BioLiP

PDB CCD ID:

A1AVK

Number of entries in BioLiP:

Chemical formula:

C22 H23 Cl F N3 O2

InChI:

InChI=1S/C22H23ClFN3O2/c1-13(2)12-27(22(29)26-15-8-9-20(24)19(23)10-15)14(3)18-11-25-21(28)17-7-5-4-6-16(17)18/h4-11,13-14H,12H2,1-3H3,(H,25,28)(H,26,29)/t14-/m1/s1

InChIKey:

GKFLVTCVDVUITL-CQSZACIVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@H](C1=CNC(=O)c2c1cccc2)N(CC(C)C)C(=O)Nc3ccc(c(c3)Cl)F
ACDLabs 12.01	Fc1ccc(cc1Cl)NC(=O)N(CC(C)C)C(C)C1=CNC(=O)c2ccccc12
OpenEye OEToolkits 2.0.7	CC(C)CN(C(C)C1=CNC(=O)c2c1cccc2)C(=O)Nc3ccc(c(c3)Cl)F
CACTVS 3.385	CC(C)CN([C@H](C)C1=CNC(=O)c2ccccc12)C(=O)Nc3ccc(F)c(Cl)c3
CACTVS 3.385	CC(C)CN([CH](C)C1=CNC(=O)c2ccccc12)C(=O)Nc3ccc(F)c(Cl)c3

Name:

N'-(3-chloro-4-fluorophenyl)-N-(2-methylpropyl)-N-[(1R)-1-(1-oxo-1,2-dihydroisoquinolin-4-yl)ethyl]urea

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).