BioLiP

PDB

BioLiP

PDB CCD ID:

OZ3

Number of entries in BioLiP:

Chemical formula:

C9 H12 N3

InChI:

InChI=1S/C9H11N3/c10-4-6-1-2-8-7(3-6)5-12-9(8)11/h1-3H,4-5,10H2,(H2,11,12)/p+1

InChIKey:

WGTMTZNANKWNAF-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc2c(cc1CN)C[NH+]=C2N
CACTVS 3.385	NCc1ccc2C(=[NH+]Cc2c1)N

Name:

5-(aminomethyl)-3~{H}-isoindol-2-ium-1-amine

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).