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- ChemComp-VIY: (1R,2S,4R)-2-(3-chlorobenzamido)-4-phenoxycyclohexane-1-carboxyli... -

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Basic information

EntryDatabase: PDB chemical components / ID: VIY
NameName: (1R,2S,4R)-2-(3-chlorobenzamido)-4-phenoxycyclohexane-1-carboxylic acid

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Chemical information

Composition
Formula: C20H20ClNO4 / Number of atoms: 46 / Formula weight: 373.83 / Formal charge: 0
Others

7fyb

Type: non-polymer / PDB classification: HETAIN / Three letter code: VIY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FYB
History
Create componentMay 9, 2023
Initial releaseJun 14, 2023
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 12.01Clc1cccc(c1)C(=O)NC1CC(Oc2ccccc2)CCC1C(=O)O
CACTVS 3.385OC(=O)[CH]1CC[CH](C[CH]1NC(=O)c2cccc(Cl)c2)Oc3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)OC2CCC(C(C2)NC(=O)c3cccc(c3)Cl)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@@H]1CC[C@H](C[C@@H]1NC(=O)c2cccc(Cl)c2)Oc3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)O[C@@H]2CC[C@H]([C@H](C2)NC(=O)c3cccc(c3)Cl)C(=O)O

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InChI

InChI 1.06InChI=1S/C20H20ClNO4/c21-14-6-4-5-13(11-14)19(23)22-18-12-16(9-10-17(18)20(24)25)26-15-7-2-1-3-8-15/h1-8,11,16-18H,9-10,12H2,(H,22,23)(H,24,25)/t16-,17-,18+/m1/s1

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InChIKey

InChI 1.06LPALRIFMURIDPH-KURKYZTESA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-7fyb:
Crystal Structure of human FABP4 in complex with rac-(1R,2S,4R)-2-[(3-chlorobenzoyl)amino]-4-phenoxycyclohexane-1-carboxylic acid, i.e. SMILES C1[C@H](C[C@@H]([C@@H](C1)C(=O)O)NC(=O)c1cc(ccc1)Cl)Oc1ccccc1 with IC50=4.26773 microM

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