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- ChemComp-GSK: 6-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-(4-MORPHOLINYL)-2-OXO ETHYL]-... -

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Basic information

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

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Chemical information

Composition
Formula: C21H24ClN3O5S / Number of atoms: 55 / Formula weight: 465.95 / Formal charge: 0
Others

2cji

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GSK / Model coordinates PDB-ID: 2CJI
History
Create componentApr 3, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / PubChem / PubChem_TPharma / 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 10.04O=C(N1CCOCC1)C(N4C(=O)C(NS(=O)(=O)c3cc2ccc(Cl)cc2cc3)CC4)C
CACTVS 3.341C[CH](N1CC[CH](N[S](=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)C(=O)N4CCOCC4
OpenEye OEToolkits 1.5.0CC(C(=O)N1CCOCC1)N2CCC(C2=O)NS(=O)(=O)c3ccc4cc(ccc4c3)Cl

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SMILES CANONICAL

CACTVS 3.341C[C@H](N1CC[C@H](N[S](=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)C(=O)N4CCOCC4
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)N1CCOCC1)N2CC[C@@H](C2=O)NS(=O)(=O)c3ccc4cc(ccc4c3)Cl

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InChI

InChI 1.03InChI=1S/C21H24ClN3O5S/c1-14(20(26)24-8-10-30-11-9-24)25-7-6-19(21(25)27)23-31(28,29)18-5-3-15-12-17(22)4-2-16(15)13-18/h2-5,12-14,19,23H,6-11H2,1H3/t14-,19-/m0/s1

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InChIKey

InChI 1.03ICLOZQFWTRAYPX-LIRRHRJNSA-N

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SYSTEMATIC NAME

ACDLabs 10.046-chloro-N-{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}naphthalene-2-sulfonamide
OpenEye OEToolkits 1.5.06-chloro-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxo-propan-2-yl]-2-oxo-pyrrolidin-3-yl]naphthalene-2-sulfonamide

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PDB entries

Showing all 1 items

PDB-2cji:
Crystal structure of a Human Factor Xa inhibitor complex

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