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- ChemComp-QMT: 2-[6-azanyl-5-[(3~{R})-3-phenoxypiperidin-1-yl]pyridazin-3-yl]phenol -

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Basic information

EntryDatabase: PDB chemical components / ID: QMT
NameName: 2-[6-azanyl-5-[(3~{R})-3-phenoxypiperidin-1-yl]pyridazin-3-yl]phenol
Synonyms: MW278

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Chemical information

Composition
Formula: C21H22N4O2 / Number of atoms: 49 / Formula weight: 362.425 / Formal charge: 0
Others

6zn6

Type: non-polymer / PDB classification: HETAIN / Three letter code: QMT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ZN6
History
Create componentJul 6, 2020
Initial releaseAug 26, 2020
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

CACTVS 3.385Nc1nnc(cc1N2CCC[CH](C2)Oc3ccccc3)c4ccccc4O
OpenEye OEToolkits 2.0.7c1ccc(cc1)OC2CCCN(C2)c3cc(nnc3N)c4ccccc4O

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SMILES CANONICAL

CACTVS 3.385Nc1nnc(cc1N2CCC[C@H](C2)Oc3ccccc3)c4ccccc4O
OpenEye OEToolkits 2.0.7c1ccc(cc1)O[C@@H]2CCCN(C2)c3cc(nnc3N)c4ccccc4O

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InChI

InChI 1.03InChI=1S/C21H22N4O2/c22-21-19(13-18(23-24-21)17-10-4-5-11-20(17)26)25-12-6-9-16(14-25)27-15-7-2-1-3-8-15/h1-5,7-8,10-11,13,16,26H,6,9,12,14H2,(H2,22,24)/t16-/m1/s1

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InChIKey

InChI 1.03JOLHNCATQIAQLA-MRXNPFEDSA-N

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PDB entries

Showing all 1 items

PDB-6zn6:
Protein polybromo-1 (PB1 BD2) Bound To MW278

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