BioLiP

PDB

BioLiP

PDB CCD ID:

QMX

Number of entries in BioLiP:

Chemical formula:

C25 H24 Cl N5 O2

InChI:

InChI=1S/C25H24ClN5O2/c1-31-10-8-19(30-31)14-28-16-25(9-11-33-23-7-6-18(26)12-21(23)25)24(32)29-22-15-27-13-17-4-2-3-5-20(17)22/h2-8,10,12-13,15,28H,9,11,14,16H2,1H3,(H,29,32)/t25-/m0/s1

InChIKey:

ZITSXTKDCXOESQ-VWLOTQADSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1ccc(n1)CNC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5
OpenEye OEToolkits 2.0.7	Cn1ccc(n1)CNCC2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5
ACDLabs 12.01	Cn1ccc(n1)CNCC1(CCOc2ccc(Cl)cc21)C(=O)Nc1cncc2ccccc21
CACTVS 3.385	Cn1ccc(CNC[C]2(CCOc3ccc(Cl)cc23)C(=O)Nc4cncc5ccccc45)n1
CACTVS 3.385	Cn1ccc(CNC[C@]2(CCOc3ccc(Cl)cc23)C(=O)Nc4cncc5ccccc45)n1

Name:

(4R)-6-chloro-N-(isoquinolin-4-yl)-4-({[(1-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)-3,4-dihydro-2H-1-benzopyran-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).