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- ChemComp-672: (S)-4-(4-(3-(3-CARBAMIMIDOYLPHENYL)-2-(2,4,6-TRIISOPROPYLPHENYLSU... -

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Basic information

EntryDatabase: PDB chemical components / ID: 672
NameName: (S)-4-(4-(3-(3-carbamimidoylphenyl)-2-(2,4,6-triisopropylphenylsulfonamido)propanoyl)piperazine-1-carbonyl)piperidine-1-carboximidamide

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Chemical information

Composition
Formula: C36H54N8O4S / Number of atoms: 103 / Formula weight: 694.93 / Formal charge: 0
Others

2gv7

Q72

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 672 / Model coordinates PDB-ID: 2GV7 / Replaces: Q72
History
Create componentMay 30, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / 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

ACDLabs 10.04O=C(N2CCN(C(=O)C1CCN(C(=[N@H])N)CC1)CC2)C(NS(=O)(=O)c3c(cc(cc3C(C)C)C(C)C)C(C)C)Cc4cc(C(=[N@H])N)ccc4
CACTVS 3.341CC(C)c1cc(C(C)C)c(c(c1)C(C)C)[S](=O)(=O)N[CH](Cc2cccc(c2)C(N)=N)C(=O)N3CCN(CC3)C(=O)C4CCN(CC4)C(N)=N
OpenEye OEToolkits 1.5.0[H]N=C(c1cccc(c1)CC(C(=O)N2CCN(CC2)C(=O)C3CCN(CC3)C(=N[H])N)NS(=O)(=O)c4c(cc(cc4C(C)C)C(C)C)C(C)C)N

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SMILES CANONICAL

CACTVS 3.341CC(C)c1cc(C(C)C)c(c(c1)C(C)C)[S](=O)(=O)N[C@@H](Cc2cccc(c2)C(N)=N)C(=O)N3CCN(CC3)C(=O)C4CCN(CC4)C(N)=N
OpenEye OEToolkits 1.5.0[H]/N=C(\c1cccc(c1)C[C@@H](C(=O)N2CCN(CC2)C(=O)C3CCN(CC3)/C(=N\[H])/N)NS(=O)(=O)c4c(cc(cc4C(C)C)C(C)C)C(C)C)/N

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InChI

InChI 1.03InChI=1S/C36H54N8O4S/c1-22(2)28-20-29(23(3)4)32(30(21-28)24(5)6)49(47,48)41-31(19-25-8-7-9-27(18-25)33(37)38)35(46)43-16-14-42(15-17-43)34(45)26-10-12-44(13-11-26)36(39)40/h7-9,18,20-24,26,31,41H,10-17,19H2,1-6H3,(H3,37,38)(H3,39,40)/t31-/m0/s1

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InChIKey

InChI 1.03KSEVHDWJTMMENT-HKBQPEDESA-N

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SYSTEMATIC NAME

ACDLabs 10.044-({4-[(2S)-3-(3-carbamimidoylphenyl)-2-({[2,4,6-tris(1-methylethyl)phenyl]sulfonyl}amino)propanoyl]piperazin-1-yl}carbonyl)piperidine-1-carboximidamide
OpenEye OEToolkits 1.5.04-[4-[(2S)-3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperazin-1-yl]carbonylpiperidine-1-carboximidamide

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PDB entries

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PDB-2gv7:
Structure of Matriptase in Complex with Inhibitor CJ-672

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