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- ChemComp-9YO: 1-[(2-chlorophenyl)sulfonyl]-5-methyl-3-[(4R)-2-methyl-4,5-dihydr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9YO
NameName: 1-[(2-chlorophenyl)sulfonyl]-5-methyl-3-[(4R)-2-methyl-4,5-dihydro-1H-imidazol-4-yl]-1H-indole

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Chemical information

Composition
Formula: C19H18ClN3O2S / Number of atoms: 44 / Formula weight: 387.883 / Formal charge: 0
Others

6ahs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9YO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6AHS
History
Create componentAug 31, 2018
Initial releaseJan 2, 2019
External linksUniChem / ChemSpider / PubChem / 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 12.01c4(S(=O)(n3c1ccc(C)cc1c(C2CNC(C)=N2)c3)=O)ccccc4Cl
CACTVS 3.385Cc1ccc2n(cc([CH]3CNC(=N3)C)c2c1)[S](=O)(=O)c4ccccc4Cl
OpenEye OEToolkits 2.0.6Cc1ccc2c(c1)c(cn2S(=O)(=O)c3ccccc3Cl)C4CNC(=N4)C

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SMILES CANONICAL

CACTVS 3.385Cc1ccc2n(cc([C@@H]3CNC(=N3)C)c2c1)[S](=O)(=O)c4ccccc4Cl
OpenEye OEToolkits 2.0.6Cc1ccc2c(c1)c(cn2S(=O)(=O)c3ccccc3Cl)[C@@H]4CNC(=N4)C

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InChI

InChI 1.03InChI=1S/C19H18ClN3O2S/c1-12-7-8-18-14(9-12)15(17-10-21-13(2)22-17)11-23(18)26(24,25)19-6-4-3-5-16(19)20/h3-9,11,17H,10H2,1-2H3,(H,21,22)/t17-/m0/s1

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InChIKey

InChI 1.03QKLXECCUITXSOU-KRWDZBQOSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(2-chlorophenyl)sulfonyl]-5-methyl-3-[(4R)-2-methyl-4,5-dihydro-1H-imidazol-4-yl]-1H-indole
OpenEye OEToolkits 2.0.61-(2-chlorophenyl)sulfonyl-5-methyl-3-[(4~{R})-2-methyl-4,5-dihydro-1~{H}-imidazol-4-yl]indole

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PDB entries

Showing all 1 items

PDB-6ahs:
Mouse Kallikrein 7 in complex with imidazolinylindole derivative

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