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- ChemComp-T4E: 4-(3-amino-5-phenyl-1,2,4-triazin-6-yl)-2-chlorophenol -

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Basic information

EntryDatabase: PDB chemical components / ID: T4E
NameName: 4-(3-amino-5-phenyl-1,2,4-triazin-6-yl)-2-chlorophenol

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Chemical information

Composition
Formula: C15H11ClN4O / Number of atoms: 32 / Formula weight: 298.727 / Formal charge: 0
Others

3uzc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: T4E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3UZC
History
Create componentDec 22, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / 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 12.01Clc3cc(c1nnc(nc1c2ccccc2)N)ccc3O
CACTVS 3.370Nc1nnc(c2ccc(O)c(Cl)c2)c(n1)c3ccccc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2c(nnc(n2)N)c3ccc(c(c3)Cl)O

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SMILES CANONICAL

CACTVS 3.370Nc1nnc(c2ccc(O)c(Cl)c2)c(n1)c3ccccc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2c(nnc(n2)N)c3ccc(c(c3)Cl)O

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InChI

InChI 1.03InChI=1S/C15H11ClN4O/c16-11-8-10(6-7-12(11)21)14-13(18-15(17)20-19-14)9-4-2-1-3-5-9/h1-8,21H,(H2,17,18,20)

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InChIKey

InChI 1.03ZHUZHTHIEMXLRA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(3-amino-5-phenyl-1,2,4-triazin-6-yl)-2-chlorophenol
OpenEye OEToolkits 1.7.64-(3-azanyl-5-phenyl-1,2,4-triazin-6-yl)-2-chloranyl-phenol

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PDB entries

Showing all 4 items

PDB-3uzc:
Thermostabilised Adenosine A2A receptor in complex with 4-(3-amino-5-phenyl-1,2,4-triazin-6-yl)-2-chlorophenol

PDB-5olz:
Structure of the A2A-StaR2-bRIL562-Compound 4e complex at 1.9A obtained from bespoke co-crystallisation experiments.

PDB-5om1:
Structure of the A2A-StaR2-bRIL562-Compound 4e complex at 2.1A obtained from in meso soaking experiments (1 hour soak).

PDB-5om4:
Structure of the A2A-StaR2-bRIL562-Compound 4e complex at 1.86A obtained from in meso soaking experiments (24 hour soak).

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