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- ChemComp-20O: (1S,2S)-N-[4-(phenylsulfonyl)phenyl]-2-(pyridin-3-yl)cyclopropane... -

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Basic information

EntryDatabase: PDB chemical components / ID: 20O
NameName: (1S,2S)-N-[4-(phenylsulfonyl)phenyl]-2-(pyridin-3-yl)cyclopropanecarboxamide

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Chemical information

Composition
Formula: C21H18N2O3S / Number of atoms: 45 / Formula weight: 378.444 / Formal charge: 0
Others

4lvg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 20O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4LVG
History
Create componentAug 13, 2013
Initial releaseSep 25, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / ZINC / 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=S(=O)(c1ccccc1)c2ccc(cc2)NC(=O)C4CC4c3cccnc3
CACTVS 3.385O=C(Nc1ccc(cc1)[S](=O)(=O)c2ccccc2)[CH]3C[CH]3c4cccnc4
OpenEye OEToolkits 1.7.6c1ccc(cc1)S(=O)(=O)c2ccc(cc2)NC(=O)C3CC3c4cccnc4

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SMILES CANONICAL

CACTVS 3.385O=C(Nc1ccc(cc1)[S](=O)(=O)c2ccccc2)[C@H]3C[C@@H]3c4cccnc4
OpenEye OEToolkits 1.7.6c1ccc(cc1)S(=O)(=O)c2ccc(cc2)NC(=O)[C@H]3C[C@@H]3c4cccnc4

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InChI

InChI 1.03InChI=1S/C21H18N2O3S/c24-21(20-13-19(20)15-5-4-12-22-14-15)23-16-8-10-18(11-9-16)27(25,26)17-6-2-1-3-7-17/h1-12,14,19-20H,13H2,(H,23,24)/t19-,20+/m1/s1

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InChIKey

InChI 1.03YERMBKYNILMCNC-UXHICEINSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S,2S)-N-[4-(phenylsulfonyl)phenyl]-2-(pyridin-3-yl)cyclopropanecarboxamide
OpenEye OEToolkits 1.7.6(1S,2S)-N-[4-(phenylsulfonyl)phenyl]-2-pyridin-3-yl-cyclopropane-1-carboxamide

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PDB entries

Showing all 1 items

PDB-4lvg:
Fragment-based Identification of Amides Derived From trans-2-(Pyridin-3-yl)cyclopropanecarboxylic Acid as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT)

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