BioLiP

PDB

BioLiP

PDB CCD ID:

A1AEE

Number of entries in BioLiP:

Chemical formula:

C30 H26 N5 O S

InChI:

InChI=1S/C30H25N5OS/c1-33-18-15-22(24-10-3-5-12-26(24)33)19-30-34(27-13-6-7-14-28(27)37-30)21-29(36)31-20-23-9-2-4-11-25(23)35-17-8-16-32-35/h2-19H,20-21H2,1H3/p+1

InChIKey:

IPCKTFJCCLGQKH-UHFFFAOYSA-O

SMILES:

Software	SMILES
ACDLabs 12.01	CN1C=C/C(=C\c2sc3ccccc3[n+]2CC(=O)NCc2ccccc2n2cccn2)c2ccccc21
CACTVS 3.385	CN1C=C\C(=C/c2sc3ccccc3[n+]2CC(=O)NCc4ccccc4n5cccn5)c6ccccc16
OpenEye OEToolkits 2.0.7	CN1C=C/C(=C\c2[n+](c3ccccc3s2)CC(=O)NCc4ccccc4n5cccn5)/c6c1cccc6
CACTVS 3.385	CN1C=CC(=Cc2sc3ccccc3[n+]2CC(=O)NCc4ccccc4n5cccn5)c6ccccc16
OpenEye OEToolkits 2.0.7	CN1C=CC(=Cc2[n+](c3ccccc3s2)CC(=O)NCc4ccccc4n5cccn5)c6c1cccc6

Name:

2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-3-[2-oxo-2-({[(2P)-2-(1H-pyrazol-1-yl)phenyl]methyl}amino)ethyl]-1,3-benzothiazol-3-ium;
365A-087

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).