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- ChemComp-930: 6-CHLORO-N-((3S)-2-OXO-1-{4-[(2S)-2-PYRROLIDINYL]PHENYL}-3-PYRROL... -

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Basic information

EntryDatabase: PDB chemical components / ID: 930
NameName: 6-chloro-N-((3S)-2-oxo-1-{4-[(2S)-2-pyrrolidinyl]phenyl}-3-pyrrolidinyl)-2-naphthalenesulfonamide

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Chemical information

Composition
Formula: C24H23ClFN3O3S / Number of atoms: 56 / Formula weight: 487.974 / Formal charge: 0
Others

2y82

Type: non-polymer / PDB classification: HETAIN / Three letter code: 930 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2Y82
History
Create componentFeb 2, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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

CACTVS 3.352Fc1cc(ccc1N2CC[CH](N[S](=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)[CH]5CCCN5
OpenEye OEToolkits 1.6.1c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)NC3CCN(C3=O)c4ccc(cc4F)C5CCCN5

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SMILES CANONICAL

CACTVS 3.352Fc1cc(ccc1N2CC[C@H](N[S](=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)[C@@H]5CCCN5
OpenEye OEToolkits 1.6.1c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N[C@H]3CCN(C3=O)c4ccc(cc4F)[C@@H]5CCCN5

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InChI

InChI 1.03InChI=1S/C24H23ClFN3O3S/c25-18-6-3-16-13-19(7-4-15(16)12-18)33(31,32)28-22-9-11-29(24(22)30)23-8-5-17(14-20(23)26)21-2-1-10-27-21/h3-8,12-14,21-22,27-28H,1-2,9-11H2/t21-,22-/m0/s1

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InChIKey

InChI 1.03OKMBULRSJZKGQF-VXKWHMMOSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.16-chloro-N-[(3S)-1-[2-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-2-oxo-pyrrolidin-3-yl]naphthalene-2-sulfonamide

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PDB entries

Showing all 1 items

PDB-2y82:
Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with aminoindane and phenylpyrrolidine P4 motifs

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