BioLiP

PDB

BioLiP

PDB CCD ID:

A8Q

Number of entries in BioLiP:

Chemical formula:

C16 H19 Cl N

InChI:

InChI=1S/C16H18ClN/c1-11(2)13-5-3-4-6-14(13)15-8-7-12(10-18)9-16(15)17/h3-9,11H,10,18H2,1-2H3/p+1

InChIKey:

XAFZSQVXSGXDQY-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)c1ccccc1c2ccc(cc2Cl)C[NH3+]
CACTVS 3.385	CC(C)c1ccccc1c2ccc(C[NH3+])cc2Cl

Name:

[3-chloranyl-4-(2-propan-2-ylphenyl)phenyl]methylazanium

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).