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- ChemComp-XTK: 4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-7-methyl-1H-indole-... -

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Basic information

EntryDatabase: PDB chemical components / ID: XTK
NameName: 4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-7-methyl-1H-indole-2-carbonitrile

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Chemical information

Composition
Formula: C17H23N3O2 / Number of atoms: 45 / Formula weight: 301.383 / Formal charge: 0
Others

5a8e

Type: non-polymer / PDB classification: HETAIN / Three letter code: XTK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5A8E
History
Create componentJul 15, 2015
Initial releaseSep 30, 2015
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

CACTVS 3.385Cc1ccc(OC[CH](O)CNC(C)(C)C)c2cc([nH]c12)C#N
OpenEye OEToolkits 1.7.6Cc1ccc(c2c1[nH]c(c2)C#N)OCC(CNC(C)(C)C)O

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(OC[C@@H](O)CNC(C)(C)C)c2cc([nH]c12)C#N
OpenEye OEToolkits 1.7.6Cc1ccc(c2c1[nH]c(c2)C#N)OC[C@H](CNC(C)(C)C)O

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InChI

InChI 1.03InChI=1S/C17H23N3O2/c1-11-5-6-15(14-7-12(8-18)20-16(11)14)22-10-13(21)9-19-17(2,3)4/h5-7,13,19-21H,9-10H2,1-4H3/t13-/m0/s1

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InChIKey

InChI 1.03NDCOGBYMSDLXAU-ZDUSSCGKSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.64-[(2S)-3-(tert-butylamino)-2-oxidanyl-propoxy]-7-methyl-1H-indole-2-carbonitrile

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PDB entries

Showing all 1 items

PDB-5a8e:
thermostabilised beta1-adrenoceptor with rationally designed inverse agonist 7-methylcyanopindolol bound

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