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- ChemComp-JXP: 7-[(4-chloro-3'-fluoro[1,1'-biphenyl]-3-yl)methoxy]-1H-[1,2,3]tri... -

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Basic information

EntryDatabase: PDB chemical components / ID: JXP
NameName: 7-[(4-chloro-3'-fluoro[1,1'-biphenyl]-3-yl)methoxy]-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine

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Chemical information

Composition
Formula: C18H13ClFN5O / Number of atoms: 39 / Formula weight: 369.78 / Formal charge: 0
Others

5qj3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JXP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QJ3
History
Create componentOct 9, 2018
Initial releaseFeb 6, 2019
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 12.01c1(cccc(c1)F)c2cc(c(cc2)Cl)COc4cc(nc3c4nnn3)N
CACTVS 3.385Nc1cc(OCc2cc(ccc2Cl)c3cccc(F)c3)c4[nH]nnc4n1
OpenEye OEToolkits 2.0.6c1cc(cc(c1)F)c2ccc(c(c2)COc3cc(nc4c3[nH]nn4)N)Cl

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SMILES CANONICAL

CACTVS 3.385Nc1cc(OCc2cc(ccc2Cl)c3cccc(F)c3)c4[nH]nnc4n1
OpenEye OEToolkits 2.0.6c1cc(cc(c1)F)c2ccc(c(c2)COc3cc(nc4c3[nH]nn4)N)Cl

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InChI

InChI 1.03InChI=1S/C18H13ClFN5O/c19-14-5-4-11(10-2-1-3-13(20)7-10)6-12(14)9-26-15-8-16(21)22-18-17(15)23-25-24-18/h1-8H,9H2,(H3,21,22,23,24,25)

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InChIKey

InChI 1.03ZMHGTFZMJCIDLN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-[(4-chloro-3'-fluoro[1,1'-biphenyl]-3-yl)methoxy]-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
OpenEye OEToolkits 2.0.67-[[2-chloranyl-5-(3-fluorophenyl)phenyl]methoxy]-1~{H}-[1,2,3]triazolo[4,5-b]pyridin-5-amine

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PDB entries

Showing all 1 items

PDB-5qj3:
CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH COMPOUND-24 AKA 7-({4-CHLORO-3'-FLUORO-[1,1'- BIPHENYL]-3-YL}METHOXY)-3H-[1,2,3]TRIAZOLO[4,5-B]PYRIDIN- 5-AMINE

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