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- ChemComp-ICL: [1-(3-CHLORO-2-FORMYL-PHENYLCARBAMOYL)-2-METHYL-PROPYL]-CARBAMIC ... -

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Basic information

EntryDatabase: PDB chemical components / ID: ICL
NameName: [1-(3-chloro-2-formyl-phenylcarbamoyl)-2-methyl-propyl]-carbamic acid tert-butyl ester

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Chemical information

Composition
Formula: C17H23ClN2O4 / Number of atoms: 47 / Formula weight: 354.829 / Formal charge: 0
Others

1inc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ICL / Model coordinates PDB-ID: 1INC
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / 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 10.04O=Cc1c(cccc1Cl)NC(=O)C(NC(=O)OC(C)(C)C)C(C)C
CACTVS 3.341CC(C)[CH](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(Cl)c1C=O
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)Nc1cccc(c1C=O)Cl)NC(=O)OC(C)(C)C

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SMILES CANONICAL

CACTVS 3.341CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(Cl)c1C=O
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)Nc1cccc(c1C=O)Cl)NC(=O)OC(C)(C)C

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InChI

InChI 1.03InChI=1S/C17H23ClN2O4/c1-10(2)14(20-16(23)24-17(3,4)5)15(22)19-13-8-6-7-12(18)11(13)9-21/h6-10,14H,1-5H3,(H,19,22)(H,20,23)/t14-/m0/s1

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InChIKey

InChI 1.03GBHYPZDGTWSQFR-AWEZNQCLSA-N

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SYSTEMATIC NAME

ACDLabs 10.04tert-butyl {(1S)-1-[(3-chloro-2-formylphenyl)carbamoyl]-2-methylpropyl}carbamate
OpenEye OEToolkits 1.5.0tert-butyl N-[(2S)-1-[(3-chloro-2-methanoyl-phenyl)amino]-3-methyl-1-oxo-butan-2-yl]carbamate

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PDB entries

Showing all 1 items

PDB-1inc:
CRYSTAL STRUCTURES OF THE COMPLEX OF PORCINE PANCREATIC ELASTASE WITH TWO VALINE-DERIVED BENZOXAZINONE INHIBITORS

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