BioLiP

PDB

BioLiP

PDB CCD ID:

QUQ

Number of entries in BioLiP:

Chemical formula:

C21 H18 Cl N3 O2

InChI:

InChI=1S/C21H18ClN3O2/c1-13(26)25-11-15-6-7-16(22)8-18(15)19(12-25)21(27)24-20-10-23-9-14-4-2-3-5-17(14)20/h2-10,19H,11-12H2,1H3,(H,24,27)/t19-/m1/s1

InChIKey:

VTQUGRCHBZGAGI-LJQANCHMSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CC(=O)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21
CACTVS 3.385	CC(=O)N1C[CH](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1
OpenEye OEToolkits 2.0.7	CC(=O)N1Cc2ccc(cc2C(C1)C(=O)Nc3cncc4c3cccc4)Cl
CACTVS 3.385	CC(=O)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1
OpenEye OEToolkits 2.0.7	CC(=O)N1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl

Name:

(4S)-2-acetyl-6-chloro-N-(isoquinolin-4-yl)-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).