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- ChemComp-M77: 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: M77
NameName: 5-(1,4-diazepan-1-sulfonyl)isoquinoline / Synonyms: Fasudil; (5-ISOQUINOLINESULFONYL)HOMOPIPERAZINE
Commentinhibitor*YM

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Chemical information

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

1q8w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: M77 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1Q8W
History
Create componentAug 26, 2003
Modify descriptorJun 4, 2011
Modify synonymsSep 26, 2011
Modify synonymsMay 27, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / CompTox / DrugBank / GtoPharmacology / HMDB / Nikkaji / PubChem / PubChem_TPharma / 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 12.01O=S(=O)(c2c1ccncc1ccc2)N3CCCNCC3
CACTVS 3.370O=[S](=O)(N1CCCNCC1)c2cccc3cnccc23
OpenEye OEToolkits 1.7.2c1cc2cnccc2c(c1)S(=O)(=O)N3CCCNCC3

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SMILES CANONICAL

CACTVS 3.370O=[S](=O)(N1CCCNCC1)c2cccc3cnccc23
OpenEye OEToolkits 1.7.2c1cc2cnccc2c(c1)S(=O)(=O)N3CCCNCC3

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InChI

InChI 1.03InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2

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InChIKey

InChI 1.03NGOGFTYYXHNFQH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-(1,4-diazepan-1-ylsulfonyl)isoquinoline
OpenEye OEToolkits 1.7.25-(1,4-diazepan-1-ylsulfonyl)isoquinoline

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PDB entries

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