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- ChemComp-1CY: 1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 1CY
NameName: 1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine
Synonyms: Cycloguanil
Commentinhibitor, antagonist*YM

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Chemical information

Composition
Formula: C11H14ClN5 / Number of atoms: 31 / Formula weight: 251.715 / Formal charge: 0
Others

3irm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1CY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3IRM
History
Create componentAug 25, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / CompTox / DrugBank / GtoPharmacology / HMDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 11.02Clc1ccc(cc1)N2C(=NC(=NC2(C)C)N)N
CACTVS 3.352CC1(C)N=C(N)N=C(N)N1c2ccc(Cl)cc2
OpenEye OEToolkits 1.7.0CC1(N=C(N=C(N1c2ccc(cc2)Cl)N)N)C

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SMILES CANONICAL

CACTVS 3.352CC1(C)N=C(N)N=C(N)N1c2ccc(Cl)cc2
OpenEye OEToolkits 1.7.0CC1(N=C(N=C(N1c2ccc(cc2)Cl)N)N)C

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InChI

InChI 1.03InChI=1S/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16)

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InChIKey

InChI 1.03QMNFFXRFOJIOKZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 11.021-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine
OpenEye OEToolkits 1.6.11-(4-chlorophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine

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PDB entries

Showing all 7 items

3irm

3irn

3um6

3um8

4kne

6hnc

6nnh

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