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- ChemComp-2IN: N-(BENZYLSULFONYL)SERYL-N~1~-{4-[AMINO(IMINO)METHYL]BENZYL}GLYCINAMIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: 2IN
NameName: N-(benzylsulfonyl)seryl-N~1~-{4-[amino(imino)methyl]benzyl}glycinamide

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Chemical information

Composition
Formula: C20H25N5O5S / Number of atoms: 56 / Formula weight: 447.508 / Formal charge: 0
Others

1sc8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2IN / Model coordinates PDB-ID: 1SC8
History
Create componentFeb 18, 2004
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / Nikkaji / 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=S(=O)(NC(C(=O)NCC(=O)NCc1ccc(C(=[N@H])N)cc1)CO)Cc2ccccc2
CACTVS 3.341NC(=N)c1ccc(CNC(=O)CNC(=O)[CH](CO)N[S](=O)(=O)Cc2ccccc2)cc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)CS(=O)(=O)NC(CO)C(=O)NCC(=O)NCc2ccc(cc2)C(=N)N

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SMILES CANONICAL

CACTVS 3.341NC(=N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)N[S](=O)(=O)Cc2ccccc2)cc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)CS(=O)(=O)N[C@H](CO)C(=O)NCC(=O)NCc2ccc(cc2)C(=N)N

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InChI

InChI 1.03InChI=1S/C20H25N5O5S/c21-19(22)16-8-6-14(7-9-16)10-23-18(27)11-24-20(28)17(12-26)25-31(29,30)13-15-4-2-1-3-5-15/h1-9,17,25-26H,10-13H2,(H3,21,22)(H,23,27)(H,24,28)/t17-/m1/s1

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InChIKey

InChI 1.03MIDRZAUOYQDRRT-QGZVFWFLSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(benzylsulfonyl)-D-seryl-N-(4-carbamimidoylbenzyl)glycinamide
OpenEye OEToolkits 1.5.0(2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxo-ethyl]-3-hydroxy-2-(phenylmethylsulfonylamino)propanamide

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PDB entries

Showing all 1 items

PDB-1sc8:
Urokinase Plasminogen Activator B-Chain-J435 Complex

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