BioLiP

PDB

BioLiP

PDB CCD ID:

XQM

Number of entries in BioLiP:

Chemical formula:

C7 H7 I

InChI:

InChI=1S/C7H7I/c1-6-2-4-7(8)5-3-6/h2-5H,1H3

InChIKey:

UDHAWRUAECEBHC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)I
ACDLabs 12.01 CACTVS 3.385	Cc1ccc(I)cc1

Name:

1-iodo-4-methylbenzene;
4-iodotoluene

ZINC:

ZINC000001003750

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).