BioLiP

PDB

BioLiP

PDB CCD ID:

R1I

Number of entries in BioLiP:

Chemical formula:

C22 H22 Cl N3 O2

InChI:

InChI=1S/C22H22ClN3O2/c1-28-9-8-26-13-16-6-7-17(23)10-19(16)20(14-26)22(27)25-21-12-24-11-15-4-2-3-5-18(15)21/h2-7,10-12,20H,8-9,13-14H2,1H3,(H,25,27)/t20-/m1/s1

InChIKey:

BDYIWAGQQMTVBW-HXUWFJFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COCCN1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl
CACTVS 3.385	COCCN1C[CH](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1
CACTVS 3.385	COCCN1C[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1
OpenEye OEToolkits 2.0.7	COCCN1Cc2ccc(cc2C(C1)C(=O)Nc3cncc4c3cccc4)Cl
ACDLabs 12.01	Clc1ccc2CN(CC(c2c1)C(=O)Nc1cncc2ccccc21)CCOC

Name:

(4S)-6-chloro-N-(isoquinolin-4-yl)-2-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

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).