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- ChemComp-48W: 6-chloro-N-{(3S)-1-[(2S)-1-(4-methyl-5-oxo-1,4-diazepan-1-yl)-1-o... -

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Basic information

EntryDatabase: PDB chemical components / ID: 48W
NameName: 6-chloro-N-{(3S)-1-[(2S)-1-(4-methyl-5-oxo-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}naphthalene-2-sulf
Synonyms: GTC000398

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Chemical information

Composition
Formula: C23H27ClN4O5S / Number of atoms: 61 / Formula weight: 507.002 / Formal charge: 0
Others

4y71

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 48W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Y71
History
Create componentFeb 13, 2015
Initial releaseSep 30, 2015
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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 12.01O=C4N(C)CCN(C(=O)C(N3C(=O)C(NS(=O)(=O)c2cc1ccc(Cl)cc1cc2)CC3)C)CC4
CACTVS 3.385C[CH](N1CC[CH](N[S](=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)C(=O)N4CCN(C)C(=O)CC4
OpenEye OEToolkits 1.9.2CC(C(=O)N1CCC(=O)N(CC1)C)N2CCC(C2=O)NS(=O)(=O)c3ccc4cc(ccc4c3)Cl

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SMILES CANONICAL

CACTVS 3.385C[C@H](N1CC[C@H](N[S](=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)C(=O)N4CCN(C)C(=O)CC4
OpenEye OEToolkits 1.9.2C[C@@H](C(=O)N1CCC(=O)N(CC1)C)N2CC[C@@H](C2=O)NS(=O)(=O)c3ccc4cc(ccc4c3)Cl

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InChI

InChI 1.03InChI=1S/C23H27ClN4O5S/c1-15(22(30)27-9-8-21(29)26(2)11-12-27)28-10-7-20(23(28)31)25-34(32,33)19-6-4-16-13-18(24)5-3-17(16)14-19/h3-6,13-15,20,25H,7-12H2,1-2H3/t15-,20-/m0/s1

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InChIKey

InChI 1.03USQCUKQZXOWUDF-YWZLYKJASA-N

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SYSTEMATIC NAME

ACDLabs 12.016-chloro-N-{(3S)-1-[(2S)-1-(4-methyl-5-oxo-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}naphthalene-2-sulfonamide
OpenEye OEToolkits 1.9.26-chloranyl-N-[(3S)-1-[(2S)-1-(4-methyl-5-oxidanylidene-1,4-diazepan-1-yl)-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyrrolidin-3-yl]naphthalene-2-sulfonamide

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PDB entries

Showing all 1 items

PDB-4y71:
Factor Xa complex with GTC000398

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