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- ChemComp-GJQ: (2~{R})-1-(3,4-dichlorophenyl)-2-(4-nitrophenyl)-2~{H}-1,3,5-tria... -

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Basic information

EntryDatabase: PDB chemical components / ID: GJQ
NameName: (2~{R})-1-(3,4-dichlorophenyl)-2-(4-nitrophenyl)-2~{H}-1,3,5-triazine-4,6-diamine

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Chemical information

Composition
Formula: C15H12Cl2N6O2 / Number of atoms: 37 / Formula weight: 379.201 / Formal charge: 0
Others

6how

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GJQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HOW
History
Create componentSep 18, 2018
Initial releaseMay 8, 2019
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385NC1=N[CH](N(C(=N1)N)c2ccc(Cl)c(Cl)c2)c3ccc(cc3)[N+]([O-])=O
OpenEye OEToolkits 2.0.6c1cc(ccc1C2N=C(N=C(N2c3ccc(c(c3)Cl)Cl)N)N)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.385NC1=N[C@H](N(C(=N1)N)c2ccc(Cl)c(Cl)c2)c3ccc(cc3)[N+]([O-])=O
OpenEye OEToolkits 2.0.6c1cc(ccc1[C@@H]2N=C(N=C(N2c3ccc(c(c3)Cl)Cl)N)N)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C15H12Cl2N6O2/c16-11-6-5-10(7-12(11)17)22-13(20-14(18)21-15(22)19)8-1-3-9(4-2-8)23(24)25/h1-7,13H,(H4,18,19,20,21)/t13-/m1/s1

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InChIKey

InChI 1.03GMVZOQXAUORTLW-CYBMUJFWSA-N

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PDB entries

Showing all 1 items

PDB-6how:
Trypanosoma brucei PTR1 in complex with the triazine inhibitor 2a (F219).

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