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- ChemComp-BL1: 4-chloro-N-[(2S)-2-methyl-2,3-dihydro-1H-indol-1-yl]-3-sulfamoylb... -

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Basic information

EntryDatabase: PDB chemical components / ID: BL1
NameName: 4-chloro-N-[(2S)-2-methyl-2,3-dihydro-1H-indol-1-yl]-3-sulfamoylbenzamide
Synonyms: Indapamide

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Chemical information

Composition
Formula: C16H16ClN3O3S / Number of atoms: 40 / Formula weight: 365.835 / Formal charge: 0
Others

3bl1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BL1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3BL1
History
Create componentDec 11, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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=S(=O)(N)c1c(Cl)ccc(c1)C(=O)NN3c2ccccc2CC3C
CACTVS 3.341C[CH]1Cc2ccccc2N1NC(=O)c3ccc(Cl)c(c3)[S](N)(=O)=O
OpenEye OEToolkits 1.5.0CC1Cc2ccccc2N1NC(=O)c3ccc(c(c3)S(=O)(=O)N)Cl

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SMILES CANONICAL

CACTVS 3.341C[C@H]1Cc2ccccc2N1NC(=O)c3ccc(Cl)c(c3)[S](N)(=O)=O
OpenEye OEToolkits 1.5.0C[C@H]1Cc2ccccc2N1NC(=O)c3ccc(c(c3)S(=O)(=O)N)Cl

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InChI

InChI 1.03InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23)/t10-/m0/s1

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InChIKey

InChI 1.03NDDAHWYSQHTHNT-JTQLQIEISA-N

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SYSTEMATIC NAME

ACDLabs 10.044-chloro-N-[(2S)-2-methyl-2,3-dihydro-1H-indol-1-yl]-3-sulfamoylbenzamide
OpenEye OEToolkits 1.5.04-chloro-N-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-3-sulfamoyl-benzamide

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PDB entries

Showing all 2 items

PDB-3bl1:
Carbonic anhydrase inhibitors. Sulfonamide diuretics revisited old leads for new applications

PDB-8vpn:
Phosphorylated human NCC in complex with indapamide

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