BioLiP

PDB

BioLiP

PDB CCD ID:

KE0

Number of entries in BioLiP:

Chemical formula:

C9 H11 Cl2 N

InChI:

InChI=1S/C9H11Cl2N/c10-8-4-7(2-1-3-12)5-9(11)6-8/h4-6H,1-3,12H2

InChIKey:

AQZQHHAQSFFDCW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NCCCc1cc(Cl)cc(Cl)c1
OpenEye OEToolkits 2.0.7	c1c(cc(cc1Cl)Cl)CCCN

Name:

3-[3,5-bis(chloranyl)phenyl]propan-1-amine

ZINC:

ZINC000034325817

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).