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- ChemComp-82D: (3R,4S)-1-[(2-bromo-6-fluorophenyl)methyl]-N,N-dimethyl-4-(1-meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: 82D
NameName: (3R,4S)-1-[(2-bromo-6-fluorophenyl)methyl]-N,N-dimethyl-4-(1-methyl-1H-indol-3-yl)pyrrolidin-3-amine

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Chemical information

Composition
Formula: C22H25BrFN3 / Number of atoms: 52 / Formula weight: 430.356 / Formal charge: 0
Others

5u8a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 82D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5U8A
History
Create componentDec 15, 2016
Initial releaseMar 15, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01c12c(cccc1)n(cc2C4CN(Cc3c(Br)cccc3F)CC4N(C)C)C
CACTVS 3.385CN(C)[CH]1CN(C[CH]1c2cn(C)c3ccccc23)Cc4c(F)cccc4Br
OpenEye OEToolkits 2.0.6Cn1cc(c2c1cccc2)C3CN(CC3N(C)C)Cc4c(cccc4Br)F

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SMILES CANONICAL

CACTVS 3.385CN(C)[C@H]1CN(C[C@@H]1c2cn(C)c3ccccc23)Cc4c(F)cccc4Br
OpenEye OEToolkits 2.0.6Cn1cc(c2c1cccc2)[C@H]3CN(C[C@@H]3N(C)C)Cc4c(cccc4Br)F

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InChI

InChI 1.03InChI=1S/C22H25BrFN3/c1-25(2)22-14-27(13-18-19(23)8-6-9-20(18)24)12-17(22)16-11-26(3)21-10-5-4-7-15(16)21/h4-11,17,22H,12-14H2,1-3H3/t17-,22+/m1/s1

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InChIKey

InChI 1.03ZNFRUVZPVKADAA-VGSWGCGISA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R,4S)-1-[(2-bromo-6-fluorophenyl)methyl]-N,N-dimethyl-4-(1-methyl-1H-indol-3-yl)pyrrolidin-3-amine
OpenEye OEToolkits 2.0.6(3~{R},4~{S})-1-[(2-bromanyl-6-fluoranyl-phenyl)methyl]-~{N},~{N}-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine

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PDB entries

Showing all 1 items

PDB-5u8a:
Polycomb protein EED in complex with inhibitor: (3R,4S)-1-[(2-bromo-6-fluorophenyl)methyl]-N,N-dimethyl-4-(1-methyl-1H-indol-3-yl)pyrrolidin-3-amine

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