BioLiP

PDB

BioLiP

PDB CCD ID:

PUU

Number of entries in BioLiP:

Chemical formula:

C21 H18 Cl N3 O2

InChI:

InChI=1S/C21H18ClN3O2/c1-13(26)25-9-8-17(18-10-15(22)6-7-20(18)25)21(27)24-19-12-23-11-14-4-2-3-5-16(14)19/h2-7,10-12,17H,8-9H2,1H3,(H,24,27)/t17-/m1/s1

InChIKey:

OYAZCEPXBNBUAT-QGZVFWFLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)N1CC[C@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4
CACTVS 3.385	CC(=O)N1CC[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc14
OpenEye OEToolkits 2.0.7	CC(=O)N1CCC(c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4
CACTVS 3.385	CC(=O)N1CC[CH](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc14
ACDLabs 12.01	CC(=O)N1CCC(c2cc(Cl)ccc21)C(=O)Nc1cncc2ccccc21

Name:

(4R)-1-acetyl-6-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroquinoline-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).