BioLiP

PDB

BioLiP

PDB CCD ID:

A1AEC

Number of entries in BioLiP:

Chemical formula:

C30 H25 F N5 O S

InChI:

InChI=1S/C30H24FN5OS/c1-34-17-14-21(22-8-2-3-10-25(22)34)18-30-35(27-11-4-5-13-28(27)38-30)20-29(37)32-19-23-24(31)9-6-12-26(23)36-16-7-15-33-36/h2-18H,19-20H2,1H3/p+1

InChIKey:

WJZSCZPHSLKFLO-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1C=C/C(=C\c2[n+](c3ccccc3s2)CC(=O)NCc4c(cccc4F)n5cccn5)/c6c1cccc6
CACTVS 3.385	CN1C=CC(=Cc2sc3ccccc3[n+]2CC(=O)NCc4c(F)cccc4n5cccn5)c6ccccc16
ACDLabs 12.01	Fc1cccc(n2cccn2)c1CNC(=O)C[n+]1c2ccccc2sc1\C=C1/C=CN(C)c2ccccc21
OpenEye OEToolkits 2.0.7	CN1C=CC(=Cc2[n+](c3ccccc3s2)CC(=O)NCc4c(cccc4F)n5cccn5)c6c1cccc6
CACTVS 3.385	CN1C=CC(=C\c2sc3ccccc3[n+]2CC(=O)NCc4c(F)cccc4n5cccn5)/c6ccccc16

Name:

3-[2-({[(6P)-2-fluoro-6-(1H-pyrazol-1-yl)phenyl]methyl}amino)-2-oxoethyl]-2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-1,3-benzothiazol-3-ium;
365A-061

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).