BioLiP

PDB

BioLiP

PDB CCD ID:

A1AED

Number of entries in BioLiP:

Chemical formula:

C27 H24 N3 O S

InChI:

InChI=1S/C27H23N3OS/c1-29-16-15-21(22-11-5-6-12-23(22)29)17-27-30(24-13-7-8-14-25(24)32-27)19-26(31)28-18-20-9-3-2-4-10-20/h2-17H,18-19H2,1H3/p+1

InChIKey:

ODRPVHJDFXJROA-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1C=CC(=Cc2[n+](c3ccccc3s2)CC(=O)NCc4ccccc4)c5c1cccc5
OpenEye OEToolkits 2.0.7	CN1C=C/C(=C\c2[n+](c3ccccc3s2)CC(=O)NCc4ccccc4)/c5c1cccc5
CACTVS 3.385	CN1C=C\C(=C/c2sc3ccccc3[n+]2CC(=O)NCc4ccccc4)c5ccccc15
ACDLabs 12.01	CN1C=C/C(=C\c2sc3ccccc3[n+]2CC(=O)NCc2ccccc2)c2ccccc21
CACTVS 3.385	CN1C=CC(=Cc2sc3ccccc3[n+]2CC(=O)NCc4ccccc4)c5ccccc15

Name:

3-[2-(benzylamino)-2-oxoethyl]-2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-1,3-benzothiazol-3-ium;
365A-084

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).