BioLiP

PDB

BioLiP

PDB CCD ID:

A1AEF

Number of entries in BioLiP:

Chemical formula:

C27 H23 F N3 O S

InChI:

InChI=1S/C27H22FN3OS/c1-30-15-14-19(21-9-3-5-11-23(21)30)16-27-31(24-12-6-7-13-25(24)33-27)18-26(32)29-17-20-8-2-4-10-22(20)28/h2-16H,17-18H2,1H3/p+1

InChIKey:

OXVKKJDNZJSEON-UHFFFAOYSA-O

SMILES:

Software	SMILES
CACTVS 3.385	CN1C=C\C(=C/c2sc3ccccc3[n+]2CC(=O)NCc4ccccc4F)c5ccccc15
OpenEye OEToolkits 2.0.7	CN1C=CC(=Cc2[n+](c3ccccc3s2)CC(=O)NCc4ccccc4F)c5c1cccc5
CACTVS 3.385	CN1C=CC(=Cc2sc3ccccc3[n+]2CC(=O)NCc4ccccc4F)c5ccccc15
ACDLabs 12.01	Fc1ccccc1CNC(=O)C[n+]1c2ccccc2sc1\C=C1/C=CN(C)c2ccccc21
OpenEye OEToolkits 2.0.7	CN1C=C/C(=C\c2[n+](c3ccccc3s2)CC(=O)NCc4ccccc4F)/c5c1cccc5

Name:

3-(2-{[(2-fluorophenyl)methyl]amino}-2-oxoethyl)-2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-1,3-benzothiazol-3-ium;
365A-088

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).