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- ChemComp-X14: (5R)-5-(2-methylbutan-2-yl)-N-(4-sulfamoylbenzyl)-4,5,6,7-tetrahy... -

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Basic information

EntryDatabase: PDB chemical components / ID: X14
NameName: (5R)-5-(2-methylbutan-2-yl)-N-(4-sulfamoylbenzyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

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Chemical information

Composition
Formula: C20H28N4O3S / Number of atoms: 56 / Formula weight: 404.526 / Formal charge: 0
Others

3qrt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: X14 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3QRT
History
Create componentFeb 22, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 12.01O=S(=O)(N)c1ccc(cc1)CNC(=O)c2c3c(nn2)CCC(C3)C(C)(C)CC
CACTVS 3.370CCC(C)(C)[CH]1CCc2n[nH]c(C(=O)NCc3ccc(cc3)[S](N)(=O)=O)c2C1
OpenEye OEToolkits 1.7.0CCC(C)(C)C1CCc2c(c([nH]n2)C(=O)NCc3ccc(cc3)S(=O)(=O)N)C1

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SMILES CANONICAL

CACTVS 3.370CCC(C)(C)[C@@H]1CCc2n[nH]c(C(=O)NCc3ccc(cc3)[S](N)(=O)=O)c2C1
OpenEye OEToolkits 1.7.0CCC(C)(C)[C@@H]1CCc2c(c([nH]n2)C(=O)NCc3ccc(cc3)S(=O)(=O)N)C1

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InChI

InChI 1.03InChI=1S/C20H28N4O3S/c1-4-20(2,3)14-7-10-17-16(11-14)18(24-23-17)19(25)22-12-13-5-8-15(9-6-13)28(21,26)27/h5-6,8-9,14H,4,7,10-12H2,1-3H3,(H,22,25)(H,23,24)(H2,21,26,27)/t14-/m1/s1

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InChIKey

InChI 1.03CPRLKIUEXBBIHS-CQSZACIVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5R)-5-(2-methylbutan-2-yl)-N-(4-sulfamoylbenzyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
OpenEye OEToolkits 1.7.0(5R)-5-(2-methylbutan-2-yl)-N-[(4-sulfamoylphenyl)methyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

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PDB entries

Showing all 1 items

PDB-3qrt:
CDK2 in complex with inhibitor NSK-MC2-55

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