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- ChemComp-KWH: (1~{S})-1-propyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole -

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Basic information

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

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Chemical information

Composition
Formula: C14H18N2 / Number of atoms: 34 / Formula weight: 214.306 / Formal charge: 0
Others

6s5m

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KWH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6S5M
History
Create componentJul 2, 2019
Initial releaseApr 8, 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 3.385CCC[CH]1NCCc2c1[nH]c3ccccc23
OpenEye OEToolkits 2.0.7CCCC1c2c(c3ccccc3[nH]2)CCN1

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C14H18N2/c1-2-5-13-14-11(8-9-15-13)10-6-3-4-7-12(10)16-14/h3-4,6-7,13,15-16H,2,5,8-9H2,1H3/t13-/m0/s1

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InChIKey

InChI 1.03BBOAWHADGQBLBD-ZDUSSCGKSA-N

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PDB entries

Showing all 1 items

PDB-6s5m:
Strictosidine Synthase from Ophiorrhiza pumila in complex with (S)-1-n-propyl-2,3,4,9-tetrahydro-1H-beta-carboline

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