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- ChemComp-77U: 2-chloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-3-methylbe... -

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Basic information

EntryDatabase: PDB chemical components / ID: 77U
NameName: 2-chloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-3-methylbenzonitrile

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Chemical information

Composition
Formula: C13H15ClN2O / Number of atoms: 32 / Formula weight: 250.724 / Formal charge: 0
Others

5t8e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 77U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5T8E
History
Create componentSep 8, 2016
Initial releaseApr 26, 2017
External linksUniChem / ChemSpider / BindingDB / 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

ACDLabs 12.01C1(O)C(C)N(CC1)c2c(c(c(cc2)C#N)Cl)C
CACTVS 3.385C[CH]1[CH](O)CCN1c2ccc(C#N)c(Cl)c2C
OpenEye OEToolkits 2.0.6Cc1c(ccc(c1Cl)C#N)N2CCC(C2C)O

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SMILES CANONICAL

CACTVS 3.385C[C@H]1[C@@H](O)CCN1c2ccc(C#N)c(Cl)c2C
OpenEye OEToolkits 2.0.6Cc1c(ccc(c1Cl)C#N)N2CC[C@@H]([C@@H]2C)O

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InChI

InChI 1.03InChI=1S/C13H15ClN2O/c1-8-11(4-3-10(7-15)13(8)14)16-6-5-12(17)9(16)2/h3-4,9,12,17H,5-6H2,1-2H3/t9-,12-/m0/s1

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InChIKey

InChI 1.03SSTNLJGXVPIZND-CABZTGNLSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-chloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-3-methylbenzonitrile
OpenEye OEToolkits 2.0.62-chloranyl-3-methyl-4-[(2~{S},3~{S})-2-methyl-3-oxidanyl-pyrrolidin-1-yl]benzenecarbonitrile

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PDB entries

Showing all 1 items

PDB-5t8e:
Synthesis and biological evaluation of novel selective androgen receptor modulators (SARMs). Part II: Optimization of 4-(pyrrolidin-1-yl)benzonitrile derivatives

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