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- ChemComp-14M: {(3S)-1-[5-(cyclohexylcarbamoyl)-6-(propylsulfanyl)pyridin-2-yl]p... -

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Basic information

EntryDatabase: PDB chemical components / ID: 14M
NameName: {(3S)-1-[5-(cyclohexylcarbamoyl)-6-(propylsulfanyl)pyridin-2-yl]piperidin-3-yl}acetic acid

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Chemical information

Composition
Formula: C22H33N3O3S / Number of atoms: 62 / Formula weight: 419.581 / Formal charge: 0
Others

4hfr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 14M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4HFR
History
Create componentOct 8, 2012
Initial releaseOct 12, 2012
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 12.01O=C(O)CC3CCCN(c2nc(SCCC)c(C(=O)NC1CCCCC1)cc2)C3
CACTVS 3.370CCCSc1nc(ccc1C(=O)NC2CCCCC2)N3CCC[CH](C3)CC(O)=O
OpenEye OEToolkits 1.7.6CCCSc1c(ccc(n1)N2CCCC(C2)CC(=O)O)C(=O)NC3CCCCC3

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SMILES CANONICAL

CACTVS 3.370CCCSc1nc(ccc1C(=O)NC2CCCCC2)N3CCC[C@H](C3)CC(O)=O
OpenEye OEToolkits 1.7.6CCCSc1c(ccc(n1)N2CCC[C@H](C2)CC(=O)O)C(=O)NC3CCCCC3

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InChI

InChI 1.03InChI=1S/C22H33N3O3S/c1-2-13-29-22-18(21(28)23-17-8-4-3-5-9-17)10-11-19(24-22)25-12-6-7-16(15-25)14-20(26)27/h10-11,16-17H,2-9,12-15H2,1H3,(H,23,28)(H,26,27)/t16-/m0/s1

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InChIKey

InChI 1.03NCDZABJPWMBMIQ-INIZCTEOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{(3S)-1-[5-(cyclohexylcarbamoyl)-6-(propylsulfanyl)pyridin-2-yl]piperidin-3-yl}acetic acid
OpenEye OEToolkits 1.7.62-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-pyridin-2-yl]piperidin-3-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-4hfr:
Human 11beta-Hydroxysteroid Dehydrogenase Type 1 in complex with an orally bioavailable acidic inhibitor AZD4017.

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