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- ChemComp-UEY: 7-[(1R)-1,2-diphenylethyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: UEY
NameName: 7-[(1R)-1,2-diphenylethyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine

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Chemical information

Composition
Formula: C19H17N5 / Number of atoms: 41 / Formula weight: 315.372 / Formal charge: 0
Others

6wxz

Type: non-polymer / PDB classification: HETAIN / Three letter code: UEY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6WXZ
History
Create componentMay 14, 2020
Initial releaseOct 14, 2020
External linksUniChem / ChemSpider / Brenda / 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

ACDLabs 12.01c4cccc(CC(c2cc(nc1c2nnn1)N)c3ccccc3)c4
CACTVS 3.385Nc1cc([CH](Cc2ccccc2)c3ccccc3)c4nn[nH]c4n1
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(c2ccccc2)c3cc(nc4c3nn[nH]4)N

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SMILES CANONICAL

CACTVS 3.385Nc1cc([C@H](Cc2ccccc2)c3ccccc3)c4nn[nH]c4n1
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@H](c2ccccc2)c3cc(nc4c3nn[nH]4)N

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InChI

InChI 1.03InChI=1S/C19H17N5/c20-17-12-16(18-19(21-17)23-24-22-18)15(14-9-5-2-6-10-14)11-13-7-3-1-4-8-13/h1-10,12,15H,11H2,(H3,20,21,22,23,24)/t15-/m1/s1

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InChIKey

InChI 1.03PCFOKFFOSYNQNP-OAHLLOKOSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-[(1R)-1,2-diphenylethyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
OpenEye OEToolkits 2.0.77-[(1~{R})-1,2-diphenylethyl]-3~{H}-[1,2,3]triazolo[4,5-b]pyridin-5-amine

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PDB entries

Showing all 1 items

PDB-6wxz:
CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-29 A.K.A 7-(1,2-DIPHENYLETHYL)-1H-[1,2,3]TRIAZOLO[4,5-B]PYRIDIN-5-AMINE

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