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- ChemComp-MZA: 6-CHLORO-N-[(3S)-1-(5-FLUORO-1,2,3,4-TETRAHYDROISOQUINOLIN-6-YL)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: MZA
NameName: 6-chloro-N-[(3S)-1-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-pyrrolidin-3-yl]naphthalene-2-sulfonamide

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Chemical information

Composition
Formula: C23H21ClFN3O3S / Number of atoms: 53 / Formula weight: 473.948 / Formal charge: 0
Others

2y7x

Type: non-polymer / PDB classification: HETAIN / Three letter code: MZA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2Y7X
History
Create componentFeb 2, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / 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

CACTVS 3.352Fc1c2CCNCc2ccc1N3CC[CH](N[S](=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O
OpenEye OEToolkits 1.6.1c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)NC3CCN(C3=O)c4ccc5c(c4F)CCNC5

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SMILES CANONICAL

CACTVS 3.352Fc1c2CCNCc2ccc1N3CC[C@H](N[S](=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O
OpenEye OEToolkits 1.6.1c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N[C@H]3CCN(C3=O)c4ccc5c(c4F)CCNC5

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InChI

InChI 1.03InChI=1S/C23H21ClFN3O3S/c24-17-4-1-15-12-18(5-2-14(15)11-17)32(30,31)27-20-8-10-28(23(20)29)21-6-3-16-13-26-9-7-19(16)22(21)25/h1-6,11-12,20,26-27H,7-10,13H2/t20-/m0/s1

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InChIKey

InChI 1.03BJOZEZZETKKCMQ-FQEVSTJZSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.16-chloro-N-[(3S)-1-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-pyrrolidin-3-yl]naphthalene-2-sulfonamide

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PDB entries

Showing all 1 items

PDB-2y7x:
The discovery of potent and long-acting oral factor Xa inhibitors with tetrahydroisoquinoline and benzazepine P4 motifs

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