BioLiP

PDB

BioLiP

PDB CCD ID:

WRA

Number of entries in BioLiP:

Chemical formula:

C14 H18 Cl3 N5 O2

InChI:

InChI=1S/C14H18Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21)

InChIKey:

MJZJYWCQPMNPRM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC1(N=C(N=C(N1OCCCOc2cc(c(cc2Cl)Cl)Cl)N)N)C
CACTVS 3.341	CC1(C)N=C(N)N=C(N)N1OCCCOc2cc(Cl)c(Cl)cc2Cl
ACDLabs 10.04	Clc2cc(OCCCON1C(=NC(=NC1(C)C)N)N)c(Cl)cc2Cl

Name:

6,6-DIMETHYL-1-[3-(2,4,5-TRICHLOROPHENOXY)PROPOXY]-1,6-DIHYDRO-1,3,5-TRIAZINE-2,4-DIAMINE;
4,6-DIAMINO-1,2-DIHYDRO-2,2-DIMETHYL-1-[(2,4,5-TRICHLOROPHENOXY)PROPYLOXY]-1,3,5-TRIAZINE

ChEMBL:

CHEMBL129788

DrugBank:

DB08734

ZINC:

ZINC000003581056

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).