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

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: H52
• 名称: 名称: (S)-2-methyl-1-[(4-methyl-5-isoquinoline)sulfonyl]-homopiperazine; 日化辞名称: H-1152

Chemical information

組成

組成式: C₁₆H₂₁N₃O₂S / 原子数: 43 / 化学式量: 319.422 / 形式電荷: 0

その他

1q8u

タイプ: NON-POLYMER / PDB分類: HETAIN / 3文字コード: H52 / モデル座標のPDB-ID: 1Q8U

履歴

作成	2003年8月26日
記述子を修正	2011年6月4日

• 外部リンク: UniChem / ChemSpider / BindingDB / Brenda / ChEBI / CompTox / DrugBank / 日化辞 / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 10.04: O=S(=O)(c2c1c(cncc1ccc2)C)N3C(CNCCC3)C
• CACTVS 3.341: C[CH]1CNCCCN1[S](=O)(=O)c2cccc3cncc(C)c23
• OpenEye OEToolkits 1.5.0: Cc1cncc2c1c(ccc2)S(=O)(=O)N3CCCNCC3C

SMILES CANONICAL

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

InChI

• InChI 1.03: InChI=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

InChIKey

• InChI 1.03: AWDORCFLUJZUQS-ZDUSSCGKSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: 4-methyl-5-{[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl}isoquinoline
• OpenEye OEToolkits 1.5.0: 4-methyl-5-[[(1S,2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline

PDBエントリ

全6件を表示しています

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