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- ChemComp-JJQ: (3~{a}~{R},8~{b}~{S})-2,2,3~{a},8~{b}-tetramethyl-3,4-dihydro-1~{... -

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Basic information

EntryDatabase: PDB chemical components / ID: JJQ
NameName: (3~{a}~{R},8~{b}~{S})-2,2,3~{a},8~{b}-tetramethyl-3,4-dihydro-1~{H}-pyrrolo[2,3-b]indole

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Chemical information

Composition
Formula: C14H20N2 / Number of atoms: 36 / Formula weight: 216.322 / Formal charge: 0
Others

6quw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JJQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QUW
History
Create componentFeb 28, 2019
Initial releaseJul 31, 2019
External linksUniChem / ChemSpider / 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

CACTVS 3.385CC1(C)C[C]2(C)c3ccccc3N[C]2(C)N1
OpenEye OEToolkits 2.0.7CC1(CC2(c3ccccc3NC2(N1)C)C)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)C[C@@]2(C)c3ccccc3N[C@@]2(C)N1
OpenEye OEToolkits 2.0.7C[C@@]12CC(N[C@@]1(Nc3c2cccc3)C)(C)C

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InChI

InChI 1.03InChI=1S/C14H20N2/c1-12(2)9-13(3)10-7-5-6-8-11(10)15-14(13,4)16-12/h5-8,15-16H,9H2,1-4H3/t13-,14-/m0/s1

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InChIKey

InChI 1.03DUUDIYIPNBFHFB-KBPBESRZSA-N

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PDB entries

Showing all 1 items

PDB-6quw:
Crystal Structure of KRAS-G12D in Complex with Natural Product-Like Compound 9b

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