BioLiP

PDB

BioLiP

PDB CCD ID:

QHC

Number of entries in BioLiP:

Chemical formula:

C18 H18 Cl F N2 O

InChI:

InChI=1S/C18H18ClFN2O/c1-2-18(23)22-17-5-3-4-12-13(9-21-10-14(12)17)11-6-7-15(19)16(20)8-11/h6-10,17H,2-5H2,1H3,(H,22,23)/t17-/m1/s1

InChIKey:

BTXHAHICPWSTRI-QGZVFWFLSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1(cc(ccc1Cl)c2cncc3c2CCCC3NC(CC)=O)F
OpenEye OEToolkits 1.9.2	CCC(=O)N[C@@H]1CCCc2c1cncc2c3ccc(c(c3)F)Cl
CACTVS 3.385	CCC(=O)N[C@@H]1CCCc2c1cncc2c3ccc(Cl)c(F)c3
OpenEye OEToolkits 1.9.2	CCC(=O)NC1CCCc2c1cncc2c3ccc(c(c3)F)Cl
CACTVS 3.385	CCC(=O)N[CH]1CCCc2c1cncc2c3ccc(Cl)c(F)c3

Name:

N-[(8R)-4-(4-chloro-3-fluorophenyl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide

ZINC:

ZINC000205717139

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).