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- ChemComp-H1N: N-[2-OXO-3-((E)-PHENYL{[4-(PIPERIDIN-1-YLMETHYL)PHENYL]IMINO}METH... -

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Basic information

EntryDatabase: PDB chemical components / ID: H1N
NameName: N-[2-oxo-3-((E)-phenyl{[4-(piperidin-1-ylmethyl)phenyl]imino}methyl)-2,6-dihydro-1H-indol-5-yl]ethanesulfonamide
Synonyms: HESPERADIN
Commentinhibitor*YM

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Chemical information

Composition
Formula: C29H32N4O3S / Number of atoms: 69 / Formula weight: 516.654 / Formal charge: 0
Others

2bfy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H1N / Ideal coordinates details: OpenEye/OEToolkits V1.4.2 / Model coordinates PDB-ID: 2BFY
History
Create componentDec 15, 2004
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJul 5, 2014
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / 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)(Nc1ccc2c(c1)C(C(=O)N2)C(=N/c3ccc(cc3)CN4CCCCC4)/c5ccccc5)CC
CACTVS 3.341CC[S](=O)(=O)Nc1ccc2NC(=O)[CH](c2c1)C(=Nc3ccc(CN4CCCCC4)cc3)c5ccccc5
OpenEye OEToolkits 1.5.0CCS(=O)(=O)Nc1ccc2c(c1)C(C(=O)N2)C(=Nc3ccc(cc3)CN4CCCCC4)c5ccccc5

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SMILES CANONICAL

CACTVS 3.341CC[S](=O)(=O)Nc1ccc2NC(=O)[C@@H](c2c1)C(=Nc3ccc(CN4CCCCC4)cc3)c5ccccc5
OpenEye OEToolkits 1.5.0CCS(=O)(=O)Nc1ccc2c(c1)C(C(=O)N2)/C(=N/c3ccc(cc3)CN4CCCCC4)/c5ccccc5

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InChI

InChI 1.03InChI=1S/C29H32N4O3S/c1-2-37(35,36)32-24-15-16-26-25(19-24)27(29(34)31-26)28(22-9-5-3-6-10-22)30-23-13-11-21(12-14-23)20-33-17-7-4-8-18-33/h3,5-6,9-16,19,27,32H,2,4,7-8,17-18,20H2,1H3,(H,31,34)/b30-28+/t27-/m0/s1

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InChIKey

InChI 1.03SGZZQKMOFHIDKW-MCKMWFOCSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{(3S)-2-oxo-3-[(Z)-phenyl{[4-(piperidin-1-ylmethyl)phenyl]imino}methyl]-2,3-dihydro-1H-indol-5-yl}ethanesulfonamide
OpenEye OEToolkits 1.5.0N-[2-oxo-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-5-yl]ethanesulfonamide

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PDB entries

Showing all 3 items

PDB-2bfy:
Complex of Aurora-B with INCENP and Hesperadin.

PDB-4qmt:
MST3 in complex with HESPERADIN

PDB-6ccf:
Crystal Structure of the Human CAMKK1A in complex with Hesperadin

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