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- ChemComp-WHZ: (1R,2S)-2-(3,4-dichlorobenzamido)cyclohexane-1-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: WHZ
NameName: (1R,2S)-2-(3,4-dichlorobenzamido)cyclohexane-1-carboxylic acid

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Chemical information

Composition
Formula: C14H15Cl2NO3 / Number of atoms: 35 / Formula weight: 316.18 / Formal charge: 0
Others

7fzt

Type: non-polymer / PDB classification: HETAIN / Three letter code: WHZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FZT
History
Create componentMay 12, 2023
Initial releaseJun 14, 2023
External linksUniChem / ChemSpider / 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 12.01O=C(NC1CCCCC1C(=O)O)c1ccc(Cl)c(Cl)c1
CACTVS 3.385OC(=O)[CH]1CCCC[CH]1NC(=O)c2ccc(Cl)c(Cl)c2
OpenEye OEToolkits 2.0.7c1cc(c(cc1C(=O)NC2CCCCC2C(=O)O)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c2ccc(Cl)c(Cl)c2
OpenEye OEToolkits 2.0.7c1cc(c(cc1C(=O)N[C@H]2CCCC[C@H]2C(=O)O)Cl)Cl

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InChI

InChI 1.06InChI=1S/C14H15Cl2NO3/c15-10-6-5-8(7-11(10)16)13(18)17-12-4-2-1-3-9(12)14(19)20/h5-7,9,12H,1-4H2,(H,17,18)(H,19,20)/t9-,12+/m1/s1

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InChIKey

InChI 1.06UNBOSHDTTWSTJX-SKDRFNHKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2S)-2-(3,4-dichlorobenzamido)cyclohexane-1-carboxylic acid
OpenEye OEToolkits 2.0.7(1~{R},2~{S})-2-[(3,4-dichlorophenyl)carbonylamino]cyclohexane-1-carboxylic acid

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PDB entries

Showing all 1 items

PDB-7fzt:
Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with rac-(1R,2S)-2-[(3,4-dichlorobenzoyl)amino]cyclohexane-1-carboxylic acid, i.e. SMILES C1CC[C@@H]([C@@H](C1)C(=O)O)NC(=O)c1cc(c(cc1)Cl)Cl with IC50=15.8182 microM

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