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- ChemComp-RB7: N-[(4-bromo-3-methylphenyl)methyl]-2-(methylsulfonyl)ethan-1-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: RB7
NameName: N-[(4-bromo-3-methylphenyl)methyl]-2-(methylsulfonyl)ethan-1-amine

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Chemical information

Composition
Formula: C11H16BrNO2S / Number of atoms: 32 / Formula weight: 306.219 / Formal charge: 0
Others

5rc4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RB7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RC4
History
Create componentFeb 10, 2020
Modify model coordinates codeMar 19, 2020
Initial releaseJun 3, 2020
External linksUniChem / ChemSpider / 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 12.01c1cc(Br)c(cc1CNCCS(C)(=O)=O)C
CACTVS 3.385Cc1cc(CNCC[S](C)(=O)=O)ccc1Br
OpenEye OEToolkits 2.0.6Cc1cc(ccc1Br)CNCCS(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.385Cc1cc(CNCC[S](C)(=O)=O)ccc1Br
OpenEye OEToolkits 2.0.6Cc1cc(ccc1Br)CNCCS(=O)(=O)C

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InChI

InChI 1.03InChI=1S/C11H16BrNO2S/c1-9-7-10(3-4-11(9)12)8-13-5-6-16(2,14)15/h3-4,7,13H,5-6,8H2,1-2H3

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InChIKey

InChI 1.03ODRAFWBQWMPBEH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(4-bromo-3-methylphenyl)methyl]-2-(methylsulfonyl)ethan-1-amine
OpenEye OEToolkits 2.0.6~{N}-[(4-bromanyl-3-methyl-phenyl)methyl]-2-methylsulfonyl-ethanamine

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PDB entries

Showing all 6 items

PDB-5r24:
PanDDA analysis group deposition -- Endothiapepsin in complex with fragment F2X-Entry F04, DMSO-free

PDB-5rc4:
PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library F04a

PDB-7i1d:
PanDDA analysis group deposition -- Main Protease (SARS-CoV-2) in complex with fragment F04 from the F2X-Entry Screen in orthorhombic space group

PDB-8cfo:
Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with F2X-Entry library fragment F04

PDB-8ohf:
PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry F04

PDB-9rq8:
Fragment screening of FosAKP, cryo structure in complex with fragment F2X-entry F04

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