BioLiP

PDB

BioLiP

PDB CCD ID:

QI7

Number of entries in BioLiP:

Chemical formula:

C23 H20 Cl N5 O

InChI:

InChI=1S/C23H20ClN5O/c24-16-5-6-21-19(11-16)18(7-10-29(21)14-22-26-8-9-27-22)23(30)28-20-13-25-12-15-3-1-2-4-17(15)20/h1-6,8-9,11-13,18H,7,10,14H2,(H,26,27)(H,28,30)/t18-/m1/s1

InChIKey:

ALSINHANKODPSI-GOSISDBHSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc1ccc2c(c1)C(CCN2Cc1ncc[NH]1)C(=O)Nc1cncc2ccccc21
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2NC(=O)C3CCN(c4c3cc(cc4)Cl)Cc5[nH]ccn5
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCN(c4c3cc(cc4)Cl)Cc5[nH]ccn5
CACTVS 3.385	Clc1ccc2N(CC[CH](C(=O)Nc3cncc4ccccc34)c2c1)Cc5[nH]ccn5
CACTVS 3.385	Clc1ccc2N(CC[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)Cc5[nH]ccn5

Name:

(4R)-6-chloro-1-[(1H-imidazol-2-yl)methyl]-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).