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- ChemComp-AJD: 5-bromo-2-[(3R)-piperidin-3-ylamino]benzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: AJD
NameName: 5-bromo-2-[(3R)-piperidin-3-ylamino]benzoic acid

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Chemical information

Composition
Formula: C12H15BrN2O2 / Number of atoms: 32 / Formula weight: 299.164 / Formal charge: 0
Others

3jun

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AJD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3JUN
History
Create componentSep 16, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 11.02O=C(O)c2c(NC1CCCNC1)ccc(Br)c2
CACTVS 3.352OC(=O)c1cc(Br)ccc1N[CH]2CCCNC2
OpenEye OEToolkits 1.7.0c1cc(c(cc1Br)C(=O)O)NC2CCCNC2

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SMILES CANONICAL

CACTVS 3.352OC(=O)c1cc(Br)ccc1N[C@@H]2CCCNC2
OpenEye OEToolkits 1.7.0c1cc(c(cc1Br)C(=O)O)N[C@@H]2CCCNC2

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InChI

InChI 1.03InChI=1S/C12H15BrN2O2/c13-8-3-4-11(10(6-8)12(16)17)15-9-2-1-5-14-7-9/h3-4,6,9,14-15H,1-2,5,7H2,(H,16,17)/t9-/m1/s1

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InChIKey

InChI 1.03DFYNENBDVWMLFE-SECBINFHSA-N

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SYSTEMATIC NAME

ACDLabs 11.025-bromo-2-[(3R)-piperidin-3-ylamino]benzoic acid
OpenEye OEToolkits 1.6.15-bromo-2-[[(3R)-piperidin-3-yl]amino]benzoic acid

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PDB entries

Showing all 3 items

PDB-3jun:
Crystal Structure of PhzA/B from Burkholderia cepacia R18194 in simultaneous complex with racemic 5-bromo-2-(piperidin-3-ylamino)benzoic acid

PDB-3juo:
Crystal Structure of PhzA/B from Burkholderia cepacia R18194 in complex with (R)-5-bromo-2-(piperidin-3-ylamino)benzoic acid

PDB-3juq:
Crystal Structure of PhzA/B from Burkholderia cepacia R18194 cocrystallized with 2 mM racemic 5-bromo-2-(piperidin-3-ylamino)benzoic acid

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