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- ChemComp-C0Z: 6-CHLORO-N-[(3S)-1-[(1S)-1-DIMETHYLAMINO-2,3-DIHYDRO-1H-INDEN-5-Y... -

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Basic information

EntryDatabase: PDB chemical components / ID: C0Z
NameName: 6-chloro-N-[(3S)-1-[(1S)-1-dimethylamino-2,3-dihydro-1H-inden-5-yl]-2-oxo-pyrrolidin-3-yl]naphthalene-2-sulfonamide

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Chemical information

Composition
Formula: C25H26ClN3O3S / Number of atoms: 59 / Formula weight: 484.01 / Formal charge: 0
Others

2y7z

Type: non-polymer / PDB classification: HETAIN / Three letter code: C0Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2Y7Z
History
Create componentFeb 2, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / 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 3.352CN(C)[CH]1CCc2cc(ccc12)N3CC[CH](N[S](=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O
OpenEye OEToolkits 1.6.1CN(C)C1CCc2c1ccc(c2)N3CCC(C3=O)NS(=O)(=O)c4ccc5cc(ccc5c4)Cl

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SMILES CANONICAL

CACTVS 3.352CN(C)[C@H]1CCc2cc(ccc12)N3CC[C@H](N[S](=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O
OpenEye OEToolkits 1.6.1CN(C)[C@H]1CCc2c1ccc(c2)N3CC[C@@H](C3=O)NS(=O)(=O)c4ccc5cc(ccc5c4)Cl

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InChI

InChI 1.03InChI=1S/C25H26ClN3O3S/c1-28(2)24-10-5-18-14-20(7-9-22(18)24)29-12-11-23(25(29)30)27-33(31,32)21-8-4-16-13-19(26)6-3-17(16)15-21/h3-4,6-9,13-15,23-24,27H,5,10-12H2,1-2H3/t23-,24-/m0/s1

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InChIKey

InChI 1.03DBFTVRMJVISJEX-ZEQRLZLVSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.16-chloro-N-[(3S)-1-[(1S)-1-dimethylamino-2,3-dihydro-1H-inden-5-yl]-2-oxo-pyrrolidin-3-yl]naphthalene-2-sulfonamide

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PDB entries

Showing all 1 items

PDB-2y7z:
Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with aminoindane and phenylpyrrolidine P4 motifs

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