BioLiP

PDB

BioLiP

PDB CCD ID:

8G2

Number of entries in BioLiP:

Chemical formula:

C9 H12 N O2

InChI:

InChI=1S/C9H11NO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,6,10H2,1H3/p+1

InChIKey:

AQBJGAUQEJFPKZ-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	COC(=O)c1ccc(cc1)C[NH3+]
CACTVS 3.385	COC(=O)c1ccc(C[NH3+])cc1

Name:

(4-methoxycarbonylphenyl)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).