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- ChemComp-136: N-(4-CARBAMIMIDOYL-3-CHORO-PHENYL)-2-HYDROXY-3-IODO-5-METHYL-BENZAMIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: 136
NameName: N-(4-carbamimidoyl-3-choro-phenyl)-2-hydroxy-3-iodo-5-methyl-benzamide

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Chemical information

Composition
Formula: C15H13ClIN3O2 / Number of atoms: 35 / Formula weight: 429.64 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 136
History
Create componentMay 10, 2001
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / Nikkaji / PubChem / 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 10.04Clc1cc(ccc1C(=[N@H])N)NC(=O)c2cc(cc(I)c2O)C
CACTVS 3.341Cc1cc(I)c(O)c(c1)C(=O)Nc2ccc(C(N)=N)c(Cl)c2
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc(cc1Cl)NC(=O)c2cc(cc(c2O)I)C)N

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SMILES CANONICAL

CACTVS 3.341Cc1cc(I)c(O)c(c1)C(=O)Nc2ccc(C(N)=N)c(Cl)c2
OpenEye OEToolkits 1.5.0[H]/N=C(\c1ccc(cc1Cl)NC(=O)c2cc(cc(c2O)I)C)/N

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InChI

InChI 1.03InChI=1S/C15H13ClIN3O2/c1-7-4-10(13(21)12(17)5-7)15(22)20-8-2-3-9(14(18)19)11(16)6-8/h2-6,21H,1H3,(H3,18,19)(H,20,22)

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InChIKey

InChI 1.03QKGFTDAISIBIBV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(4-carbamimidoyl-3-chlorophenyl)-2-hydroxy-3-iodo-5-methylbenzamide
OpenEye OEToolkits 1.5.0N-(4-carbamimidoyl-3-chloro-phenyl)-2-hydroxy-3-iodo-5-methyl-benzamide

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PDB entries

Showing all 1 items

PDB-1gjd:
ENGINEERING INHIBITORS HIGHLY SELECTIVE FOR THE S1 SITES OF SER190 TRYPSIN-LIKE SERINE PROTEASE DRUG TARGETS

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