BioLiP

PDB

BioLiP

PDB CCD ID:

A1IKX

Number of entries in BioLiP:

Chemical formula:

C20 H20 N2 O4 S2

InChI:

InChI=1S/C20H20N2O4S2/c1-27(23,24)14-15-12-22(13-15)28(25,26)19-8-6-16(7-9-19)18-5-4-17-3-2-10-21-20(17)11-18/h2-11,15H,12-14H2,1H3

InChIKey:

LGXSWDBVWIDQTL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CS(=O)(=O)CC1CN(C1)S(=O)(=O)c2ccc(cc2)c3ccc4cccnc4c3
CACTVS 3.385	C[S](=O)(=O)CC1CN(C1)[S](=O)(=O)c2ccc(cc2)c3ccc4cccnc4c3

Name:

7-[4-[3-(methylsulfonylmethyl)azetidin-1-yl]sulfonylphenyl]quinoline;
(2S)-2-[[N-[(4S)-4-azanyl-5-oxidanyl-5-oxidanylidene-pentyl]carbamimidoyl]amino]butanedioic acid

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).