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- ChemComp-L6P: 1-{[(4-cyano-3-cyclopropylphenyl)acetyl]amino}cyclohexane-1-carbo... -

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Basic information

EntryDatabase: PDB chemical components / ID: L6P
NameName: 1-{[(4-cyano-3-cyclopropylphenyl)acetyl]amino}cyclohexane-1-carboxylic acid

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Chemical information

Composition
Formula: C19H22N2O3 / Number of atoms: 46 / Formula weight: 326.39 / Formal charge: 0
Others

6nwc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L6P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6NWC
History
Create componentFeb 7, 2019
Initial releaseNov 6, 2019
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 12.01c1(c(C#N)ccc(c1)CC(NC2(CCCCC2)C(O)=O)=O)C3CC3
CACTVS 3.385OC(=O)C1(CCCCC1)NC(=O)Cc2ccc(C#N)c(c2)C3CC3
OpenEye OEToolkits 2.0.7c1cc(c(cc1CC(=O)NC2(CCCCC2)C(=O)O)C3CC3)C#N

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SMILES CANONICAL

CACTVS 3.385OC(=O)C1(CCCCC1)NC(=O)Cc2ccc(C#N)c(c2)C3CC3
OpenEye OEToolkits 2.0.7c1cc(c(cc1CC(=O)NC2(CCCCC2)C(=O)O)C3CC3)C#N

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InChI

InChI 1.03InChI=1S/C19H22N2O3/c20-12-15-5-4-13(10-16(15)14-6-7-14)11-17(22)21-19(18(23)24)8-2-1-3-9-19/h4-5,10,14H,1-3,6-9,11H2,(H,21,22)(H,23,24)

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InChIKey

InChI 1.03XZXSSWDGVSHUNZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-{[(4-cyano-3-cyclopropylphenyl)acetyl]amino}cyclohexane-1-carboxylic acid
OpenEye OEToolkits 2.0.71-[2-(4-cyano-3-cyclopropyl-phenyl)ethanoylamino]cyclohexane-1-carboxylic acid

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PDB entries

Showing all 1 items

PDB-6nwc:
PYL10 bound to the ABA pan-agonist 3CB

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