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- ChemComp-AOD: 5-bromo-2-{[(1S,3R)-3-carboxycyclohexyl]amino}benzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: AOD
NameName: 5-bromo-2-{[(1S,3R)-3-carboxycyclohexyl]amino}benzoic acid

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Chemical information

Composition
Formula: C14H16BrNO4 / Number of atoms: 36 / Formula weight: 342.185 / Formal charge: 0
Others

3jum

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AOD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3JUM
History
Create componentSep 16, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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

ACDLabs 11.02O=C(O)c2c(NC1CC(C(=O)O)CCC1)ccc(Br)c2
CACTVS 3.352OC(=O)[CH]1CCC[CH](C1)Nc2ccc(Br)cc2C(O)=O
OpenEye OEToolkits 1.7.0c1cc(c(cc1Br)C(=O)O)NC2CCCC(C2)C(=O)O

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SMILES CANONICAL

CACTVS 3.352OC(=O)[C@@H]1CCC[C@@H](C1)Nc2ccc(Br)cc2C(O)=O
OpenEye OEToolkits 1.7.0c1cc(c(cc1Br)C(=O)O)N[C@H]2CCC[C@H](C2)C(=O)O

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InChI

InChI 1.03InChI=1S/C14H16BrNO4/c15-9-4-5-12(11(7-9)14(19)20)16-10-3-1-2-8(6-10)13(17)18/h4-5,7-8,10,16H,1-3,6H2,(H,17,18)(H,19,20)/t8-,10+/m1/s1

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InChIKey

InChI 1.03RFGYIFBSBOAUHB-SCZZXKLOSA-N

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SYSTEMATIC NAME

ACDLabs 11.025-bromo-2-{[(1S,3R)-3-carboxycyclohexyl]amino}benzoic acid
OpenEye OEToolkits 1.6.15-bromo-2-[[(1S,3R)-3-carboxycyclohexyl]amino]benzoic acid

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PDB entries

Showing all 1 items

PDB-3jum:
Crystal Structure of PhzA/B from Burkholderia cepacia R18194 in complex with 5-bromo-2-((1S,3R)-3-carboxycyclohexylamino)benzoic acid

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