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- ChemComp-N7O: (S)-[(1S)-1-(5-chloro-1-benzothiophen-3-yl)-2-{[(E)-2-(3,4-difluo... -

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Basic information

EntryDatabase: PDB chemical components / ID: N7O
NameName: (S)-[(1S)-1-(5-chloro-1-benzothiophen-3-yl)-2-{[(E)-2-(3,4-difluorophenyl)ethenyl]amino}-2-oxoethyl]methylphosphinic acid

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Chemical information

Composition
Formula: C19H15ClF2NO3PS / Number of atoms: 43 / Formula weight: 441.816 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: N7O / Ideal coordinates details: Corina
History
Create componentJun 7, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 12.01Fc1ccc(cc1F)\C=C\NC(=O)C(c2c3cc(Cl)ccc3sc2)P(=O)(O)C
CACTVS 3.370C[P](O)(=O)[CH](C(=O)NC=Cc1ccc(F)c(F)c1)c2csc3ccc(Cl)cc23
OpenEye OEToolkits 1.7.0CP(=O)(C(c1csc2c1cc(cc2)Cl)C(=O)NC=Cc3ccc(c(c3)F)F)O

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SMILES CANONICAL

CACTVS 3.370C[P](O)(=O)[C@H](C(=O)N/C=C/c1ccc(F)c(F)c1)c2csc3ccc(Cl)cc23
OpenEye OEToolkits 1.7.0C[P@@](=O)([C@@H](c1csc2c1cc(cc2)Cl)C(=O)N/C=C/c3ccc(c(c3)F)F)O

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InChI

InChI 1.03InChI=1S/C19H15ClF2NO3PS/c1-27(25,26)18(14-10-28-17-5-3-12(20)9-13(14)17)19(24)23-7-6-11-2-4-15(21)16(22)8-11/h2-10,18H,1H3,(H,23,24)(H,25,26)/b7-6+/t18-/m0/s1

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InChIKey

InChI 1.03SEXLHAASDZPHOM-DKFQHHCZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(S)-[(1S)-1-(5-chloro-1-benzothiophen-3-yl)-2-{[(E)-2-(3,4-difluorophenyl)ethenyl]amino}-2-oxoethyl]methylphosphinic acid
OpenEye OEToolkits 1.7.0[(1S)-1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(3,4-difluorophenyl)ethenyl]amino]-2-oxo-ethyl]-methyl-phosphinic acid

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PDB entries

Showing all 1 items

PDB-3n7o:
X-ray structure of human chymase in complex with small molecule inhibitor.

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