BioLiP

PDB

BioLiP

PDB CCD ID:

87H

Number of entries in BioLiP:

Chemical formula:

C18 H15 F N2 O

InChI:

InChI=1S/C18H15FN2O/c1-12(13-6-4-7-15(19)9-13)18(22)21-17-11-20-10-14-5-2-3-8-16(14)17/h2-12H,1H3,(H,21,22)/t12-/m1/s1

InChIKey:

YZVOKFXROIBJSM-GFCCVEGCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@@H](C(=O)Nc1cncc2ccccc12)c3cccc(F)c3
ACDLabs 12.01	Fc1cccc(c1)C(C)C(=O)Nc1cncc2ccccc21
CACTVS 3.385	C[CH](C(=O)Nc1cncc2ccccc12)c3cccc(F)c3
OpenEye OEToolkits 2.0.7	CC(c1cccc(c1)F)C(=O)Nc2cncc3c2cccc3
OpenEye OEToolkits 2.0.7	C[C@H](c1cccc(c1)F)C(=O)Nc2cncc3c2cccc3

Name:

(2R)-2-(3-fluorophenyl)-N-(isoquinolin-4-yl)propanamide

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).