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- ChemComp-58E: (5aS,6S,9aS)-7-hydroxy-2,6,9a-trimethyl-3-(pyridin-3-yl)-4,5,5a,6... -

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Basic information

EntryDatabase: PDB chemical components / ID: 58E
NameName: (5aS,6S,9aS)-7-hydroxy-2,6,9a-trimethyl-3-(pyridin-3-yl)-4,5,5a,6,9,9a-hexahydro-2H-benzo[g]indazole-8-carbonitrile

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Chemical information

Composition
Formula: C20H22N4O / Number of atoms: 47 / Formula weight: 334.415 / Formal charge: 0
Others

5daf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 58E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DAF
History
Create componentAug 20, 2015
Initial releaseAug 10, 2016
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01OC=4C(C)C3CCc1c(nn(c1c2cccnc2)C)C3(C)CC=4C#N
CACTVS 3.385C[CH]1[CH]2CCc3c(nn(C)c3c4cccnc4)[C]2(C)CC(=C1O)C#N
OpenEye OEToolkits 1.9.2CC1C2CCc3c(n(nc3C2(CC(=C1O)C#N)C)C)c4cccnc4

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SMILES CANONICAL

CACTVS 3.385C[C@H]1[C@@H]2CCc3c(nn(C)c3c4cccnc4)[C@@]2(C)CC(=C1O)C#N
OpenEye OEToolkits 1.9.2C[C@H]1[C@@H]2CCc3c(n(nc3[C@]2(CC(=C1O)C#N)C)C)c4cccnc4

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InChI

InChI 1.03InChI=1S/C20H22N4O/c1-12-16-7-6-15-17(13-5-4-8-22-11-13)24(3)23-19(15)20(16,2)9-14(10-21)18(12)25/h4-5,8,11-12,16,25H,6-7,9H2,1-3H3/t12-,16-,20-/m0/s1

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InChIKey

InChI 1.03IQRJTLOGKWCNQB-APXLUKDGSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5aS,6S,9aS)-7-hydroxy-2,6,9a-trimethyl-3-(pyridin-3-yl)-4,5,5a,6,9,9a-hexahydro-2H-benzo[g]indazole-8-carbonitrile
OpenEye OEToolkits 1.9.2(5aS,6S,9aS)-2,6,9a-trimethyl-7-oxidanyl-3-pyridin-3-yl-5,5a,6,9-tetrahydro-4H-benzo[g]indazole-8-carbonitrile

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PDB entries

Showing all 1 items

PDB-5daf:
Crystal Structure of Human KEAP1 BTB Domain in Complex with Small Molecule TX64063

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