BioLiP

PDB

BioLiP

PDB CCD ID:

WDC

Number of entries in BioLiP:

Chemical formula:

C10 H15 Cl N2 O

InChI:

InChI=1S/C10H15ClN2O/c1-13(4-5-14)7-8-6-9(12)2-3-10(8)11/h2-3,6,14H,4-5,7,12H2,1H3

InChIKey:

IYAVXYPOCJIRMT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(CCO)Cc1cc(N)ccc1Cl
OpenEye OEToolkits 2.0.7	CN(CCO)Cc1cc(ccc1Cl)N
ACDLabs 12.01	Clc1ccc(N)cc1CN(C)CCO

Name:

2-{[(5-amino-2-chlorophenyl)methyl](methyl)amino}ethan-1-ol

ZINC:

ZINC000037899149

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).