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- ChemComp-SBR: (R)-N-(3-INDOL-1-YL-2-METHYL-PROPYL)-4-SULFAMOYL-BENZAMIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: SBR
NameName: (R)-N-(3-indol-1-yl-2-methyl-propyl)-4-sulfamoyl-benzamide

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Chemical information

Composition
Formula: C19H21N3O3S / Number of atoms: 47 / Formula weight: 371.453 / Formal charge: 0
Others

1if7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SBR / Model coordinates PDB-ID: 1IF7
History
Create componentApr 13, 2001
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / PubChem / SureChEMBL / 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=S(=O)(N)c1ccc(cc1)C(=O)NCC(C)Cn3c2ccccc2cc3
CACTVS 3.341C[CH](CNC(=O)c1ccc(cc1)[S](N)(=O)=O)Cn2ccc3ccccc23
OpenEye OEToolkits 1.5.0CC(CNC(=O)c1ccc(cc1)S(=O)(=O)N)Cn2ccc3c2cccc3

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SMILES CANONICAL

CACTVS 3.341C[C@H](CNC(=O)c1ccc(cc1)[S](N)(=O)=O)Cn2ccc3ccccc23
OpenEye OEToolkits 1.5.0C[C@H](CNC(=O)c1ccc(cc1)S(=O)(=O)N)Cn2ccc3c2cccc3

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InChI

InChI 1.03InChI=1S/C19H21N3O3S/c1-14(13-22-11-10-15-4-2-3-5-18(15)22)12-21-19(23)16-6-8-17(9-7-16)26(20,24)25/h2-11,14H,12-13H2,1H3,(H,21,23)(H2,20,24,25)/t14-/m1/s1

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InChIKey

InChI 1.03ZFWHOUCRVSOZJE-CQSZACIVSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(2R)-3-(1H-indol-1-yl)-2-methylpropyl]-4-sulfamoylbenzamide
OpenEye OEToolkits 1.5.0N-[(2R)-3-indol-1-yl-2-methyl-propyl]-4-sulfamoyl-benzamide

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PDB entries

Showing all 3 items

PDB-1if7:
Carbonic Anhydrase II Complexed With (R)-N-(3-Indol-1-yl-2-methyl-propyl)-4-sulfamoyl-benzamide

PDB-6sdl:
Human Carbonic Anhydrase II in complex with (R)-N-(3-(1H-indol-1-yl)-2-methylpropyl)-4-sulfamoylbenzamide

PDB-8r1i:
Human Carbonic Anhydrase II (hCAII) in complex with (R)-N-(3-Indol-1-yl-2-methyl-propyl)-4-sulfamoyl-benzamide

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