BioLiP

PDB

BioLiP

PDB CCD ID:

BXR

Number of entries in BioLiP:

Chemical formula:

C9 H10 Cl N5

InChI:

InChI=1S/C9H10ClN5/c10-8-1-2-9(7(5-8)3-4-11)15-6-12-13-14-15/h1-2,5-6H,3-4,11H2

InChIKey:

VMVXFDLIHIAWEH-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc1cc(c(cc1)n2nnnc2)CCN
CACTVS 3.370	NCCc1cc(Cl)ccc1n2cnnn2
OpenEye OEToolkits 1.7.2	c1cc(c(cc1Cl)CCN)n2cnnn2

Name:

2-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]ethanamine

ZINC:

ZINC000098208710

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).