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- ChemComp-3IQ: (3R)-3-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3IQ
NameName: (3R)-3-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-1-ium

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Chemical information

Composition
Formula: C13H16N3 / Number of atoms: 32 / Formula weight: 214.286 / Formal charge: 1
Others

7ran

Type: non-polymer / PDB classification: HETAIN / Three letter code: 3IQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7RAN
History
Create componentJul 6, 2021
Initial releaseJul 6, 2022
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 12.01CC1C=C(C[NH2+]C1)c1c[NH]c2ncccc21
CACTVS 3.385C[CH]1C[NH2+]CC(=C1)c2c[nH]c3ncccc23
OpenEye OEToolkits 2.0.7CC1C[NH2+]CC(=C1)c2c[nH]c3c2cccn3

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SMILES CANONICAL

CACTVS 3.385C[C@H]1C[NH2+]CC(=C1)c2c[nH]c3ncccc23
OpenEye OEToolkits 2.0.7C[C@H]1C[NH2+]CC(=C1)c2c[nH]c3c2cccn3

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InChI

InChI 1.03InChI=1S/C13H15N3/c1-9-5-10(7-14-6-9)12-8-16-13-11(12)3-2-4-15-13/h2-5,8-9,14H,6-7H2,1H3,(H,15,16)/p+1/t9-/m1/s1

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InChIKey

InChI 1.03HNDPIXZRQWKEFZ-SECBINFHSA-O

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SYSTEMATIC NAME

ACDLabs 12.01(3R)-3-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-1-ium
OpenEye OEToolkits 2.0.73-[(3~{R})-3-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl]-1~{H}-pyrrolo[2,3-b]pyridine

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PDB entries

Showing all 1 items

PDB-7ran:
5-HT2AR bound to a novel agonist in complex with a mini-Gq protein and an active-state stabilizing single-chain variable fragment (scFv16) obtained by cryo-electron microscopy (cryoEM)

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