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- ChemComp-P0F: 3-(5-{[(2-chloro-6-fluorophenyl)methyl]amino}-4H-1,2,4-triazol-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: P0F
NameName: 3-(5-{[(2-chloro-6-fluorophenyl)methyl]amino}-4H-1,2,4-triazol-3-yl)phenol

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Chemical information

Composition
Formula: C15H12ClFN4O / Number of atoms: 34 / Formula weight: 318.733 / Formal charge: 0
Others

5itl
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P0F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ITL
History
Create componentMar 24, 2016
Initial releaseJan 17, 2018
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 12.01Clc1cccc(F)c1CNc2nnc(n2)c3cc(O)ccc3
CACTVS 3.385Oc1cccc(c1)c2[nH]c(NCc3c(F)cccc3Cl)nn2
OpenEye OEToolkits 2.0.4c1cc(cc(c1)O)c2[nH]c(nn2)NCc3c(cccc3Cl)F

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SMILES CANONICAL

CACTVS 3.385Oc1cccc(c1)c2[nH]c(NCc3c(F)cccc3Cl)nn2
OpenEye OEToolkits 2.0.4c1cc(cc(c1)O)c2[nH]c(nn2)NCc3c(cccc3Cl)F

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InChI

InChI 1.03InChI=1S/C15H12ClFN4O/c16-12-5-2-6-13(17)11(12)8-18-15-19-14(20-21-15)9-3-1-4-10(22)7-9/h1-7,22H,8H2,(H2,18,19,20,21)

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InChIKey

InChI 1.03AAAVVDAKZZKRGS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(5-{[(2-chloro-6-fluorophenyl)methyl]amino}-4H-1,2,4-triazol-3-yl)phenol
OpenEye OEToolkits 2.0.43-[5-[(2-chloranyl-6-fluoranyl-phenyl)methylamino]-4~{H}-1,2,4-triazol-3-yl]phenol

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PDB entries

Showing all 1 items

PDB-5xyy:
The structure of p38 alpha in complex with a triazol inhibitor

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