BioLiP

PDB

BioLiP

PDB CCD ID:

Q1S

Number of entries in BioLiP:

Chemical formula:

C20 H21 N5 O2

InChI:

InChI=1S/C20H21N5O2/c1-23-10-12-24(13-11-23)19-7-6-16(25(26)27)14-18(19)22-20-17-5-3-2-4-15(17)8-9-21-20/h2-9,14H,10-13H2,1H3,(H,21,22)

InChIKey:

BAIHXTXZZNBSED-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c4(Nc1cc([N+]([O-])=O)ccc1N2CCN(CC2)C)c3ccccc3ccn4
OpenEye OEToolkits 2.0.7	CN1CCN(CC1)c2ccc(cc2Nc3c4ccccc4ccn3)[N+](=O)[O-]
CACTVS 3.385	CN1CCN(CC1)c2ccc(cc2Nc3nccc4ccccc34)[N+]([O-])=O

Name:

N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]isoquinolin-1-amine

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).