ChemComp-C9W: 4-(3-cyano-3-methylazetidine-1-carbonyl)-N-[(3R,4S)-7-fluoro-4-hy...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: C9W
• 名称: 名称: 4-(3-cyano-3-methylazetidine-1-carbonyl)-N-[(3R,4S)-7-fluoro-4-hydroxy-6-methyl-3,4-dihydro-2H-1-benzopyran-3-yl]-5-methyl-1H-pyrrole-2-sulfonamide

Chemical information

組成

組成式: C₂₁H₂₃FN₄O₅S / 原子数: 55 / 化学式量: 462.495 / 形式電荷: 0

その他

7svc

タイプ: non-polymer / PDB分類: HETAIN / 3文字コード: C9W / 理論座標の詳細: Corina / モデル座標のPDB-ID: 7SVC

履歴

作成	2021年11月19日
公開	2022年4月6日

• 外部リンク: UniChem / ChemSpider / PubChem / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 12.01: N#CC1(C)CN(C1)C(=O)c1cc([NH]c1C)S(=O)(=O)NC1COc2cc(F)c(C)cc2C1O
• CACTVS 3.385: Cc1[nH]c(cc1C(=O)N2CC(C)(C2)C#N)[S](=O)(=O)N[CH]3COc4cc(F)c(C)cc4[CH]3O
• OpenEye OEToolkits 2.0.7: Cc1cc2c(cc1F)OCC(C2O)NS(=O)(=O)c3cc(c([nH]3)C)C(=O)N4CC(C4)(C)C#N

SMILES CANONICAL

• CACTVS 3.385: Cc1[nH]c(cc1C(=O)N2CC(C)(C2)C#N)[S](=O)(=O)N[C@@H]3COc4cc(F)c(C)cc4[C@@H]3O
• OpenEye OEToolkits 2.0.7: Cc1cc2c(cc1F)OC[C@H]([C@H]2O)NS(=O)(=O)c3cc(c([nH]3)C)C(=O)N4CC(C4)(C)C#N

InChI

• InChI 1.03: InChI=1S/C21H23FN4O5S/c1-11-4-14-17(6-15(11)22)31-7-16(19(14)27)25-32(29,30)18-5-13(12(2)24-18)20(28)26-9-21(3,8-23)10-26/h4-6,16,19,24-25,27H,7,9-10H2,1-3H3/t16-,19+/m1/s1

InChIKey

• InChI 1.03: DVBFWVCOVWFHLA-APWZRJJASA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 4-(3-cyano-3-methylazetidine-1-carbonyl)-N-[(3R,4S)-7-fluoro-4-hydroxy-6-methyl-3,4-dihydro-2H-1-benzopyran-3-yl]-5-methyl-1H-pyrrole-2-sulfonamide
• OpenEye OEToolkits 2.0.7: 4-(3-cyano-3-methyl-azetidin-1-yl)carbonyl-~{N}-[(3~{R},4~{S})-7-fluoranyl-6-methyl-4-oxidanyl-3,4-dihydro-2~{H}-chromen-3-yl]-5-methyl-1~{H}-pyrrole-2-sulfonamide

PDBエントリ

全2件を表示しています

PDB-7svc:
NMR structure of cTnC-TnI chimera bound to calcium and A2

PDB-7swi:
cTnC-TnI chimera complexed with A2