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- ChemComp-WRA: 6,6-DIMETHYL-1-[3-(2,4,5-TRICHLOROPHENOXY)PROPOXY]-1,6-DIHYDRO-1,... -

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Basic information

EntryDatabase: PDB chemical components / ID: WRA
NameName: 6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine
Synonyms: 4,6-DIAMINO-1,2-DIHYDRO-2,2-DIMETHYL-1-[(2,4,5-TRICHLOROPHENOXY)PROPYLOXY]-1,3,5-TRIAZINE

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Chemical information

Composition
Formula: C14H18Cl3N5O2 / Number of atoms: 42 / Formula weight: 394.684 / Formal charge: 0
Others

1j3i

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: WRA / Model coordinates PDB-ID: 1J3I
History
Create componentFeb 7, 2003
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.341CC1(C)N=C(N)N=C(N)N1OCCCOc2cc(Cl)c(Cl)cc2Cl
OpenEye OEToolkits 1.5.0CC1(N=C(N=C(N1OCCCOc2cc(c(cc2Cl)Cl)Cl)N)N)C

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InChI

InChI 1.03InChI=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)

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InChIKey

InChI 1.03MJZJYWCQPMNPRM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.046,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine
OpenEye OEToolkits 1.5.06,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazine-2,4-diamine

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PDB entries

Showing all 3 items

PDB-1j3i:
Wild-type Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with WR99210, NADPH, and dUMP

PDB-1j3k:
Quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with WR99210, NADPH, and dUMP

PDB-3rg9:
Trypanosoma brucei dihydrofolate reductase (TbDHFR) in complex with WR99210

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