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- ChemComp-IQP: 1-(5-ISOQUINOLINESULFONYL)-2-METHYLPIPERAZINE -

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Basic information

EntryDatabase: PDB chemical components / ID: IQP
NameName: 1-(5-isoquinolinesulfonyl)-2-methylpiperazine / Synonyms: H-7

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Chemical information

Composition
Formula: C14H17N3O2S / Number of atoms: 37 / Formula weight: 291.369 / Formal charge: 0
Others

1ydr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IQP / Model coordinates PDB-ID: 1YDR
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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)(c2c1ccncc1ccc2)N3C(C)CNCC3
CACTVS 3.341C[CH]1CNCCN1[S](=O)(=O)c2cccc3cnccc23
OpenEye OEToolkits 1.5.0CC1CNCCN1S(=O)(=O)c2cccc3c2ccnc3

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SMILES CANONICAL

CACTVS 3.341C[C@H]1CNCCN1[S](=O)(=O)c2cccc3cnccc23
OpenEye OEToolkits 1.5.0C[C@H]1CNCC[N@]1S(=O)(=O)c2cccc3c2ccnc3

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InChI

InChI 1.03InChI=1S/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3/t11-/m0/s1

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InChIKey

InChI 1.03BDVFVCGFMNCYPV-NSHDSACASA-N

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SYSTEMATIC NAME

ACDLabs 10.045-{[(2S)-2-methylpiperazin-1-yl]sulfonyl}isoquinoline
OpenEye OEToolkits 1.5.05-[(1R,2S)-2-methylpiperazin-1-yl]sulfonylisoquinoline

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PDB entries

Showing all 2 items

PDB-1ydr:
STRUCTURE OF CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC SUBUNIT IN COMPLEX WITH H7 PROTEIN KINASE INHIBITOR 1-(5-ISOQUINOLINESULFONYL)-2-METHYLPIPERAZINE

PDB-5lcu:
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a S-methyl-piperazine substituted Fasudil-derivative (Ligand 01)

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