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- ChemComp-QGH: (1~{R})-1-methyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole -

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Basic information

EntryDatabase: PDB chemical components / ID: QGH
NameName: (1~{R})-1-methyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole

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Chemical information

Composition
Formula: C12H14N2 / Number of atoms: 28 / Formula weight: 186.253 / Formal charge: 0
Others

6zea

Type: non-polymer / PDB classification: HETAIN / Three letter code: QGH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ZEA
History
Create componentJun 16, 2020
Initial releaseSep 2, 2020
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385C[CH]1NCCc2c1[nH]c3ccccc23
OpenEye OEToolkits 2.0.7CC1c2c(c3ccccc3[nH]2)CCN1

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SMILES CANONICAL

CACTVS 3.385C[C@H]1NCCc2c1[nH]c3ccccc23
OpenEye OEToolkits 2.0.7C[C@@H]1c2c(c3ccccc3[nH]2)CCN1

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InChI

InChI 1.03InChI=1S/C12H14N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-5,8,13-14H,6-7H2,1H3/t8-/m1/s1

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InChIKey

InChI 1.03LPIJOZBIVDCQTE-MRVPVSSYSA-N

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PDB entries

Showing all 1 items

PDB-6zea:
Strictosidine Synthase from Catharanthus roseus in complex with racemic 1-methyl-2,3,4,9-tetrahydro-1H-beta-carboline

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