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- ChemComp-B83: 2-[({4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-phenoxyphenyl}carbo... -

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Basic information

EntryDatabase: PDB chemical components / ID: B83
NameName: 2-[({4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-phenoxyphenyl}carbonyl)amino]benzoic acid
Synonyms: 2-({4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-phenoxybenzoyl}amino)benzoic acid

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Chemical information

Composition
Formula: C27H28N2O4 / Number of atoms: 61 / Formula weight: 444.522 / Formal charge: 0
Others

3il6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B83 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3IL6
History
Create componentAug 10, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
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

CACTVS 3.352C[CH]1C[CH](C)CN(C1)c2ccc(cc2Oc3ccccc3)C(=O)Nc4ccccc4C(O)=O
OpenEye OEToolkits 1.7.0CC1CC(CN(C1)c2ccc(cc2Oc3ccccc3)C(=O)Nc4ccccc4C(=O)O)C

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SMILES CANONICAL

CACTVS 3.352C[C@@H]1C[C@H](C)CN(C1)c2ccc(cc2Oc3ccccc3)C(=O)Nc4ccccc4C(O)=O
OpenEye OEToolkits 1.7.0C[C@@H]1C[C@@H](CN(C1)c2ccc(cc2Oc3ccccc3)C(=O)Nc4ccccc4C(=O)O)C

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InChI

InChI 1.03InChI=1S/C27H28N2O4/c1-18-14-19(2)17-29(16-18)24-13-12-20(15-25(24)33-21-8-4-3-5-9-21)26(30)28-23-11-7-6-10-22(23)27(31)32/h3-13,15,18-19H,14,16-17H2,1-2H3,(H,28,30)(H,31,32)/t18-,19+

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InChIKey

InChI 1.03YMZMFFRGSWCLPY-KDURUIRLSA-N

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PDB entries

Showing all 1 items

PDB-3il6:
Structure of E. faecalis FabH in complex with 2-({4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-phenoxybenzoyl}amino)benzoic acid

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