BioLiP

PDB

BioLiP

PDB CCD ID:

MLG

Number of entries in BioLiP:

Chemical formula:

C13 H15 Cl2 N O

InChI:

InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3

InChIKey:

BTFHLQRNAMSNLC-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	Clc1cc(Cl)ccc1OCCCN(CC#C)C
OpenEye OEToolkits 1.5.0	CN(CCCOc1ccc(cc1Cl)Cl)CC#C
OpenEye OEToolkits 1.5.0	C[N@](CCCOc1ccc(cc1Cl)Cl)CC#C
CACTVS 3.341	CN(CCCOc1ccc(Cl)cc1Cl)CC#C

Name:

N-[3-(2,4-DICHLOROPHENOXY)PROPYL]-N-METHYL-N-PROP-2-YNYLAMINE;
N-METHYL-N-PROPARGYL-3-(2,4-DICHLOROPHENOXY)PROPYLAMINE

ChEMBL:

CHEMBL8706

DrugBank:

DB04017

ZINC:

ZINC000022200090

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).