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- ChemComp-H52: (S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]-HOMOPIPERAZINE -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: H52
NameName: (S)-2-methyl-1-[(4-methyl-5-isoquinoline)sulfonyl]-homopiperazine

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Chemical information

Composition
Formula: C16H21N3O2S / Number of atoms: 43 / Formula weight: 319.422 / Formal charge: 0
Others

1q8u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H52 / Model coordinates PDB-ID: 1Q8U
History
Create componentAug 26, 2003
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 10.04O=S(=O)(c2c1c(cncc1ccc2)C)N3C(CNCCC3)C
CACTVS 3.341C[CH]1CNCCCN1[S](=O)(=O)c2cccc3cncc(C)c23
OpenEye OEToolkits 1.5.0Cc1cncc2c1c(ccc2)S(=O)(=O)N3CCCNCC3C

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SMILES CANONICAL

CACTVS 3.341C[C@H]1CNCCCN1[S](=O)(=O)c2cccc3cncc(C)c23
OpenEye OEToolkits 1.5.0Cc1cncc2c1c(ccc2)S(=O)(=O)[N@]3CCCNC[C@@H]3C

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InChI

InChI 1.03InChI=1S/C16H21N3O2S/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3/t13-/m0/s1

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InChIKey

InChI 1.03AWDORCFLUJZUQS-ZDUSSCGKSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-methyl-5-{[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl}isoquinoline
OpenEye OEToolkits 1.5.04-methyl-5-[[(1S,2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline

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PDB entries

Showing all 6 items

PDB-1q8u:
The Catalytic Subunit of cAMP-dependent Protein Kinase in Complex with Rho-kinase Inhibitor H-1152P

PDB-2gnh:
PKA five fold mutant model of Rho-kinase with H1152P

PDB-2gnl:
PKA threefold mutant model of Rho-kinase with inhibitor H-1152P

PDB-3d9v:
CRYSTAL STRUCTURE OF ROCK I BOUND TO H-1152P A DI-METHYLATED VARIANT OF FASUDIL

PDB-4f1t:
Crystal Structure of the Roco4 Kinase Domain from D. discoideum bound to the ROCK Inhibitor H1152

PDB-5m6v:
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a double methylated Fasudil-derivative

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