BioLiP

PDB

BioLiP

PDB CCD ID:

EGN

Number of entries in BioLiP:

Chemical formula:

C23 H32 N3 O2 S

InChI:

InChI=1S/C23H31N3O2S/c1-2-26-20-11-7-6-10-19(20)21(16-22(26)27)29-17-23(28)25-14-12-24(13-15-25)18-8-4-3-5-9-18/h6-7,10-11,16,18H,2-5,8-9,12-15,17H2,1H3/p+1

InChIKey:

ZOILQSINXFCIAF-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCN1c2ccccc2C(=CC1=O)SCC(=O)N3CC[NH+](CC3)C4CCCCC4
CACTVS 3.385	CCN1C(=O)C=C(SCC(=O)N2CC[NH+](CC2)C3CCCCC3)c4ccccc14

Name:

4-[2-(4-cyclohexylpiperazin-4-ium-1-yl)-2-oxidanylidene-ethyl]sulfanyl-1-ethyl-quinolin-2-one

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).