BioLiP

PDB

BioLiP

PDB CCD ID:

C50

Number of entries in BioLiP:

Chemical formula:

C14 H19 Cl2 N5 O2

InChI:

InChI=1S/C14H19Cl2N5O2/c1-14(2)20-12(17)19-13(18)21(14)23-8-4-7-22-10-6-3-5-9(15)11(10)16/h3,5-6H,4,7-8H2,1-2H3,(H4,17,18,19,20)

InChIKey:

ZEXYNHJGHHPEOL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CC1(N=C(N=C(N1OCCCOc2cccc(c2Cl)Cl)N)N)C
ACDLabs 12.01	Clc2cccc(OCCCON1C(=NC(=NC1(C)C)N)N)c2Cl
CACTVS 3.370	CC1(C)N=C(N)N=C(N)N1OCCCOc2cccc(Cl)c2Cl

Name:

1-[3-(2,3-dichlorophenoxy)propoxy]-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine

ChEMBL:

CHEMBL1231612

ZINC:

ZINC000058631423

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).