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- ChemComp-UKP: [2,4,6-TRIISOPROPYL-PHENYLSULFONYL-L-[3-AMIDINO-PHENYLALANINYL]]-... -

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Basic information

EntryDatabase: PDB chemical components / ID: UKP
NameName: [2,4,6-triisopropyl-phenylsulfonyl-L-[3-amidino-phenylalaninyl]]-N'-beta-alaninyl-piperazine
Synonyms: [2,4,6-TRIISOPROPYL-PHENYLSULFONYL-L-[3-AMIDINO-PHENYLALANINE]]-PIPERAZINE-N'-BETA-ALANINE

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Chemical information

Composition
Formula: C32H48N6O4S / Number of atoms: 91 / Formula weight: 612.826 / Formal charge: 0
Others

1f92

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: UKP / Model coordinates PDB-ID: 1F92
History
Create componentAug 21, 2000
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / 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(N3CCN(C(=O)C(NS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C)Cc2cc(C(=[N@H])N)ccc2)CC3)CCN
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)CCN
OpenEye OEToolkits 1.5.0CC(C)c1cc(c(c(c1)C(C)C)S(=O)(=O)NC(Cc2cccc(c2)C(=N)N)C(=O)N3CCN(CC3)C(=O)CCN)C(C)C

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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)CCN
OpenEye OEToolkits 1.5.0CC(C)c1cc(c(c(c1)C(C)C)S(=O)(=O)N[C@@H](Cc2cccc(c2)C(=N)N)C(=O)N3CCN(CC3)C(=O)CCN)C(C)C

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InChI

InChI 1.03InChI=1S/C32H48N6O4S/c1-20(2)25-18-26(21(3)4)30(27(19-25)22(5)6)43(41,42)36-28(17-23-8-7-9-24(16-23)31(34)35)32(40)38-14-12-37(13-15-38)29(39)10-11-33/h7-9,16,18-22,28,36H,10-15,17,33H2,1-6H3,(H3,34,35)/t28-/m0/s1

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InChIKey

InChI 1.03WATXEHGLYJKXOF-NDEPHWFRSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-[(2S)-3-(4-beta-alanylpiperazin-1-yl)-3-oxo-2-({[2,4,6-tris(1-methylethyl)phenyl]sulfonyl}amino)propyl]benzenecarboximidamide
OpenEye OEToolkits 1.5.03-[(2S)-3-[4-(3-aminopropanoyl)piperazin-1-yl]-3-oxo-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propyl]benzenecarboximidamide

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PDB entries

Showing all 1 items

PDB-1f92:
UROKINASE PLASMINOGEN ACTIVATOR B CHAIN-UKI-1D COMPLEX

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